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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 91-21-4 Chemical Structure| 91-21-4

Structure of 91-21-4

Chemical Structure| 91-21-4

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{[proInfo.proName]}

CAS No.: 91-21-4

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4.5 *For Research Use Only !

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Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

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Product Citations

Product Citations

Zhao, Spencer ; Loh, Kang Yong ; Tyson, Jonathan ; Kadur, Chandan ; Bertozzi, Carolyn ; Deisseroth, Karl , et al.

Abstract: Catalytic reactions of a broad range of abiotic molecules and macromolecules are beyond the native capabilities of mammals. Natural enzymes from prokaryotes or plant-based eukaryotes have limited substrate scopes. Therefore, broadening the range of catalytic bond-forming reactions that function in physiological conditions would enable the syntheses of a vast array of molecules directly within biological systems. This approach may provide an alternative way to modulate cellular behaviors if such molecules can be synthesized with spatiotemporal control on specific cell types in living systems; furthermore, restricting synthesis to well-defined cells or cell-types would enable a potentially transformative approach of treating cells as separable reaction vessels within living organisms. Herein, we use genetic targeting to incorporate an organic photocatalytic dye onto specific cell types to enable in-situ light-controlled and spatially defined chemical synthesis of non-natural molecules. We demonstrate, for the first time, a photo-patterned organic coupling reaction in the extracellular matrix of living cells under dilute, aqueous, aerobic physiological conditions. A 6-fold contrast in reaction yield can be achieved between two adjacent HEK293FT cells with and without light exposure. The above photocatalysis can be initiated using mild confocal laser stimulation as low as 16 μW/mm2 at multiple wavelengths. Furthermore, the cell-type specific photocatalyzed C-H functionalization coupling reactions taking place on cell surfaces are used to demonstrate anabolic construction of non-natural products. The above findings lay an important foundation for developing future abiotic cell-type specific chemical syntheses in living organisms.

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Alternative Products

Product Details of [ 91-21-4 ]

CAS No. :91-21-4
Formula : C9H11N
M.W : 133.19
SMILES Code : C12=C(CNCC2)C=CC=C1
MDL No. :MFCD00006896
InChI Key :UWYZHKAOTLEWKK-UHFFFAOYSA-N
Pubchem ID :7046

Safety of [ 91-21-4 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H301-H310-H314-H332-H371-H412
Precautionary Statements:P260-P262-P264-P270-P271-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P308+P311-P361+P364-P405-P501
Class:8(6.1)
UN#:2922
Packing Group:Ⅱ

Computational Chemistry of [ 91-21-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 6
Fraction Csp3 0.33
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 45.78
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

12.03 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.82
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.57
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.8
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.8
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.52
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.7

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.1
Solubility 1.06 mg/ml ; 0.00796 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.43
Solubility 4.91 mg/ml ; 0.0369 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.24
Solubility 0.0759 mg/ml ; 0.00057 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 Low
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.0 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.21

Application In Synthesis of [ 91-21-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 91-21-4 ]

[ 91-21-4 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 91-21-4 ]
  • [ 75-03-6 ]
  • [ 25939-81-5 ]
  • 2
  • [ 91-21-4 ]
  • [ 107819-90-9 ]
  • [ 507228-45-7 ]
  • 3
  • [ 91-21-4 ]
  • [ 66491-03-0 ]
  • 4
  • [ 91-21-4 ]
  • [ 25939-81-5 ]
  • 5
  • [ 91-21-4 ]
  • [ 23687-26-5 ]
  • 6
  • [ 91-21-4 ]
  • [ 68500-37-8 ]
  • 4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methoxy-quinoline [ No CAS ]
  • 7
  • [ 91-21-4 ]
  • [ 21560-29-2 ]
  • 6,7-dimethoxy-3',4'-dihydro-1'H-[1,2']biisoquinolinyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With potassium tert-butylate;palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In tetrahydrofuran; toluene; at 80℃; for 4.33333h;Heating / reflux; 6,7-Dimethoxy-3',4'-dihydro-1'H-[1,2']biisoquinolinyl. Palladium acetate (25 mg 0.112 mmol) and 2,2'-bis(diphenylphosphino)-1,1'-binaphtyl (209 mg, 0.335 mmol) were heated to 80 C. in toluene (25 mL) for 20 min. To the mixture was added 500 mg (2.24 mmol) of <strong>[21560-29-2]1-chloro-6,7-dimethoxy-isoquinoline</strong>, 298 mg (2.24 mmol) of tetrahydroisoquinoline, and 4.47 mL (4.47 mmol) of a 1.0 M solution of potassium tert-butoxide in THF. After stirring at reflux for 4 h, the mixture was diluted with EtOAc, washed with water, dried over MgSO4 and concentrated. Silica gel chromatography (4:1 hexanes/EtOAc) provided 625 mg (87%) of the title compound as a yellow oil. The hydrochloride salt (387 mg) was obtained after treatment with concd. HCl in isopropanol and recrystallization from EtOH/MeOH.
  • 8
  • [ 694-05-3 ]
  • [ 91-21-4 ]
  • [ 38521-46-9 ]
  • [ 61607-68-9 ]
  • [ 34803-66-2 ]
  • C23H19BrNO2Pol [ No CAS ]
  • [ 20980-22-7 ]
  • [ 40481-13-8 ]
  • [ 6325-91-3 ]
  • [ 38026-46-9 ]
  • [ 37052-78-1 ]
  • [ 2637-37-8 ]
  • [ 64415-07-2 ]
  • [ 57658-36-3 ]
  • [ 34272-64-5 ]
  • [ 29490-19-5 ]
  • [ 24854-43-1 ]
  • [ 2252-63-3 ]
  • [ 6670-13-9 ]
  • [ 131242-36-9 ]
  • [ 35071-17-1 ]
  • [ 13906-09-7 ]
  • [ 2349-58-8 ]
  • [ 6640-24-0 ]
  • [ 51639-48-6 ]
  • C28H27N2O2Pol [ No CAS ]
  • C27H22N3O2PolS [ No CAS ]
  • C26H23N4O2PolS [ No CAS ]
  • C26H22N3O2PolS2 [ No CAS ]
  • C28H24N3O2PolS [ No CAS ]
  • C32H25N2O2PolS [ No CAS ]
  • C29H23N2O4PolS [ No CAS ]
  • C28H29N6O2PolS [ No CAS ]
  • C32H29N2O2Pol [ No CAS ]
  • C26H22N5O4PolS [ No CAS ]
  • C32H31N4O2Pol [ No CAS ]
  • C31H30N5O2Pol [ No CAS ]
  • C31H26N3O3PolS [ No CAS ]
  • C31H24N3O3PolS [ No CAS ]
  • C29H25N2O4PolS2 [ No CAS ]
  • C33H31FN3O2Pol [ No CAS ]
  • C30H26N3O5PolS [ No CAS ]
  • C30H23N4O4PolS [ No CAS ]
  • C35H32N3O2Pol [ No CAS ]
  • C33H31ClN3O2Pol [ No CAS ]
  • C38H29N2O3PolS [ No CAS ]
  • C33H24F3N2O2PolS [ No CAS ]
  • C35H34N3O3Pol [ No CAS ]
  • C38H30N3O2PolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS); Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.
  • 9
  • [ 694-05-3 ]
  • [ 91-21-4 ]
  • [ 38521-46-9 ]
  • [ 61607-68-9 ]
  • [ 34803-66-2 ]
  • C22H18BrN2O2Pol [ No CAS ]
  • [ 20980-22-7 ]
  • [ 40481-13-8 ]
  • [ 6325-91-3 ]
  • [ 38026-46-9 ]
  • [ 37052-78-1 ]
  • [ 2637-37-8 ]
  • [ 64415-07-2 ]
  • [ 57658-36-3 ]
  • [ 34272-64-5 ]
  • [ 29490-19-5 ]
  • [ 24854-43-1 ]
  • [ 2252-63-3 ]
  • [ 6670-13-9 ]
  • [ 131242-36-9 ]
  • [ 35071-17-1 ]
  • [ 13906-09-7 ]
  • [ 2349-58-8 ]
  • [ 6640-24-0 ]
  • [ 51639-48-6 ]
  • C27H26N3O2Pol [ No CAS ]
  • C26H21N4O2PolS [ No CAS ]
  • C25H22N5O2PolS [ No CAS ]
  • C25H21N4O2PolS2 [ No CAS ]
  • C27H23N4O2PolS [ No CAS ]
  • C31H24N3O2PolS [ No CAS ]
  • C28H22N3O4PolS [ No CAS ]
  • C27H28N7O2PolS [ No CAS ]
  • C31H28N3O2Pol [ No CAS ]
  • C25H21N6O4PolS [ No CAS ]
  • C31H30N5O2Pol [ No CAS ]
  • C30H25N4O3PolS [ No CAS ]
  • C30H29N6O2Pol [ No CAS ]
  • C30H23N4O3PolS [ No CAS ]
  • C32H30ClN4O2Pol [ No CAS ]
  • C29H22N5O4PolS [ No CAS ]
  • C28H24N3O4PolS2 [ No CAS ]
  • C29H25N4O5PolS [ No CAS ]
  • C32H30FN4O2Pol [ No CAS ]
  • C34H31N4O2Pol [ No CAS ]
  • C34H33N4O3Pol [ No CAS ]
  • C32H23F3N3O2PolS [ No CAS ]
  • C37H28N3O3PolS [ No CAS ]
  • C37H29N4O2PolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS); Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.
  • 10
  • [ 694-05-3 ]
  • [ 91-21-4 ]
  • [ 38521-46-9 ]
  • [ 61607-68-9 ]
  • [ 34803-66-2 ]
  • C29H23BrNO2Pol [ No CAS ]
  • [ 20980-22-7 ]
  • [ 40481-13-8 ]
  • [ 6325-91-3 ]
  • [ 38026-46-9 ]
  • [ 37052-78-1 ]
  • [ 2637-37-8 ]
  • [ 64415-07-2 ]
  • [ 57658-36-3 ]
  • [ 34272-64-5 ]
  • [ 29490-19-5 ]
  • [ 24854-43-1 ]
  • [ 2252-63-3 ]
  • [ 6670-13-9 ]
  • [ 131242-36-9 ]
  • [ 35071-17-1 ]
  • [ 13906-09-7 ]
  • [ 2349-58-8 ]
  • [ 6640-24-0 ]
  • [ 51639-48-6 ]
  • C33H26N3O2PolS [ No CAS ]
  • C34H31N2O2Pol [ No CAS ]
  • C32H27N4O2PolS [ No CAS ]
  • C34H28N3O2PolS [ No CAS ]
  • C32H26N3O2PolS2 [ No CAS ]
  • C38H29N2O2PolS [ No CAS ]
  • C35H27N2O4PolS [ No CAS ]
  • C38H33N2O2Pol [ No CAS ]
  • C34H33N6O2PolS [ No CAS ]
  • C32H26N5O4PolS [ No CAS ]
  • C37H28N3O3PolS [ No CAS ]
  • C38H35N4O2Pol [ No CAS ]
  • C37H34N5O2Pol [ No CAS ]
  • C37H30N3O3PolS [ No CAS ]
  • C35H29N2O4PolS2 [ No CAS ]
  • C36H27N4O4PolS [ No CAS ]
  • C36H30N3O5PolS [ No CAS ]
  • C41H36N3O2Pol [ No CAS ]
  • C39H35FN3O2Pol [ No CAS ]
  • C39H35ClN3O2Pol [ No CAS ]
  • C39H28F3N2O2PolS [ No CAS ]
  • C44H33N2O3PolS [ No CAS ]
  • C41H38N3O3Pol [ No CAS ]
  • C44H34N3O2PolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS); Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.
  • 11
  • [ 694-05-3 ]
  • [ 91-21-4 ]
  • [ 38521-46-9 ]
  • [ 61607-68-9 ]
  • [ 34803-66-2 ]
  • C29H23ClNO2Pol [ No CAS ]
  • [ 20980-22-7 ]
  • [ 40481-13-8 ]
  • [ 6325-91-3 ]
  • [ 38026-46-9 ]
  • [ 37052-78-1 ]
  • [ 2637-37-8 ]
  • [ 64415-07-2 ]
  • [ 57658-36-3 ]
  • [ 34272-64-5 ]
  • [ 29490-19-5 ]
  • [ 24854-43-1 ]
  • [ 2252-63-3 ]
  • [ 6670-13-9 ]
  • [ 131242-36-9 ]
  • [ 35071-17-1 ]
  • [ 13906-09-7 ]
  • [ 2349-58-8 ]
  • [ 6640-24-0 ]
  • [ 51639-48-6 ]
  • C33H26N3O2PolS [ No CAS ]
  • C34H31N2O2Pol [ No CAS ]
  • C32H27N4O2PolS [ No CAS ]
  • C34H28N3O2PolS [ No CAS ]
  • C32H26N3O2PolS2 [ No CAS ]
  • C38H29N2O2PolS [ No CAS ]
  • C35H27N2O4PolS [ No CAS ]
  • C34H33N6O2PolS [ No CAS ]
  • C38H33N2O2Pol [ No CAS ]
  • C32H26N5O4PolS [ No CAS ]
  • C37H30N3O3PolS [ No CAS ]
  • C37H34N5O2Pol [ No CAS ]
  • C38H35N4O2Pol [ No CAS ]
  • C37H28N3O3PolS [ No CAS ]
  • C35H29N2O4PolS2 [ No CAS ]
  • C36H27N4O4PolS [ No CAS ]
  • C39H35FN3O2Pol [ No CAS ]
  • C36H30N3O5PolS [ No CAS ]
  • C39H35ClN3O2Pol [ No CAS ]
  • C41H36N3O2Pol [ No CAS ]
  • C39H28F3N2O2PolS [ No CAS ]
  • C44H33N2O3PolS [ No CAS ]
  • C41H38N3O3Pol [ No CAS ]
  • C44H34N3O2PolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS); Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.
  • 12
  • [ 91-21-4 ]
  • [ 1184-90-3 ]
  • [ 1131-64-2 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 10 Synthesis of Debrisoquin Tetrahydroisoquinoline (0.013 m) is treated with <strong>[1184-90-3]aminoiminomethanesulfonic acid</strong> (0.01 m) at ambient temperature. After completion of the reaction, it is diluted with acetonitrile, cooled and the solid product is collected by filtration.
  • 13
  • [ 91-21-4 ]
  • [ 85822-16-8 ]
  • [ 1057490-85-3 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 20℃; for 1h; A solution of 4-formylbenzene sulfonyl chloride (1) (0.40 g, 1.95 mmol) in dichloromethane (5 mL) was treated with 1,2,3,4-tetrahydroisoquinoline (0.28 mL, 2.15 mmol) and triethylamine (0.33 mL, 2.34 mmol). The resultant mixture was stirred at room temperature for 1 h. A saturated aqueous solution of sodium bicarbonate (10 mL) was added. The product was extracted three times with 10 mL of dichloromethane. The combined organic layers were dried over potassium carbonate, filtered and concentrated. The crude material (0.67 g) was used in the next reaction without purification: Crude 1H NMR (400 MHz, CDCl3) delta 10.08 (s, IH), 8.03-7.97 (m, 4H), 7.20-7.00 (m, 4H), 4.31 (s, 2H), 3.42 (t, J= 6.0 Hz, 2H), 2.90 (t, J= 6.0 Hz, 2H); ESI+ MS: m/z (rel intensity) 302.0 (100, [M+H]+).
  • 15
  • [ 91-21-4 ]
  • [ 1227934-69-1 ]
  • [ 1227934-71-5 ]
  • [ 1227934-88-4 ]
YieldReaction ConditionsOperation in experiment
2-(3,4-dihydroisoquinolin-2(1H)-yl)-4-trifluoromethyloxazole-5-carboxylic Acid (A-21) Intermediate A-21 was prepared by the general procedure for intermediate A-4, by using A-2 and 1,2,3,4-tetrahydroisoquinoline as starting materials. MS (M+1): 313.
  • 16
  • [ 91-21-4 ]
  • [ 29427-48-3 ]
  • 3-methyl-11b,12-dihydro-6H-isoquinolino[2,1-a]quinolin-13(7H)-one [ No CAS ]
  • 18
  • [ 91-21-4 ]
  • [ 29427-48-3 ]
  • [ 1431705-54-2 ]
  • 19
  • [ 91-21-4 ]
  • [ 98556-31-1 ]
  • [ 1373622-04-8 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In 1,4-dioxane; at 80℃; for 3h; 6.3 Preparation of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-iodoquinazoline 0.75 g of <strong>[98556-31-1]4-chloro-6-iodoquinazoline</strong>, 0.45 g of 1,2,3,4-tetrahydroisoquinoline and 0.63 ml of triethylamine in 6.0 ml of dioxane are heated at 80 C. in a flask until the quinazoline has reacted completely (HPLC check, about 3 hours). The cooled reaction solution is evaporated to dryness in a rotary evaporator. The residue is purified by means of column chromatography (gradient heptane: EA 10-100% in 20 min.), giving 0.87 g of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-iodoquinazoline as yellowish solid (yield 90%, content 92%); MS-FAB (M+H+)=388.0; Rf (polar method): 1.84 min.
  • 20
  • [ 91-21-4 ]
  • [ 34667-88-4 ]
  • C16H13N3O2 [ No CAS ]
  • 21
  • [ 91-21-4 ]
  • [ 129722-34-5 ]
  • 7-(4-(3,4-dihydroisoquinolin-2(1H)-yl)butoxy)-3,4-dihydroquinolin-2(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
73.5% With potassium carbonate; In acetonitrile; at 60 - 65℃;Inert atmosphere; General procedure: To a mixture of the corresponding secondary amines 4a?4k(0.6 mmol), anhydrous K2CO3 (89.7 mg, 0.65 mmol) in anhydrousCH3CN (7 mL) were added the appropriate intermediates 10?13(0.5 mmol). The reaction mixture was warmed to 60?65 C andstirred for 6?10 h under an argon atmosphere. After complete reaction,the solvent was evaporated under reduced pressure. The residuewas dissolved in water (30 mL) and the mixture was extractedwith dichloromethane (20 mL 3). The combined organic phaseswere washed with saturated aqueous sodium chloride (30 mL),dried over sodium sulfate, and filtered. The solvent was evaporatedto dryness under reduced pressure. The residue was purified on asilica gel chromatography using mixtures of dichloromethane/acetone(30:1) as eluent to afford the corresponding 3,4-dihydro-2(1H)-quinoline-O-alkylamine derivatives TM1?TM31.
9% With triethylamine; In 1,4-dioxane; at 110℃; for 2h; To the dioxane solution was added triethylamine (39 mg, 0.75 mmol) and 1,2,3,4- tetrahydroisoquinoline (40 mg, 0.3 mmol). The mixture was heated to 110 °C and stirred for 2 h. The solvent was concentrated and the residue was purified by flash column chromatography on silica gel to give Compound 91 as a yellow solid (8 mg, 9percent yield). MS (ESI): m/z 351 [M+H]+. NMR (400 MHz, CDC13): delta 8.26 (s, 1H), 7.11 (m, 3H), 7.02 (m, 2H), 6.52 (dd, J= 8.0 Hz, 1H), 6.33 (d, J= 2.0 Hz, lH), 4.97 (t, J= 6.0 Hz, 2H), 3.65 (s, 2H), 2.90 (m, 4H), 2.75 (t, J= 6.0 Hz, 2H), 2.58 (m, 4H), 1.83 (m, 2H), 1.78 (m, 2H).
  • 23
  • [ 91-21-4 ]
  • [ 103962-05-6 ]
  • [ 1057280-60-0 ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; copper(l) iodide; In isopropyl alcohol; at 85℃; for 36h;Reflux; Inert atmosphere; General procedure: Copper(I) iodide (1.0 mmol, 0.1 equiv, 200 mg) and potassium phosphate (20.0 mmol, 2.0 equiv,4.25 g) were added to a well dried bottom flasks with two necks and then evacuated and backfilled with Argon. 2-Propanol (30 mL), ethylene glycol (20.0 mmol, 2.0 equiv, 1.2 mL), 1,2,3,4-tetrahydroisoquinoline (15 mmol, 1.5 equiv, 2 mL) and an aryl iodide (10 mmol, 1 equiv) wereadded at room temperature. The reaction mixture was heated at 85 and refluxed for 36 h.After complete the reaction, it was quenched with water and extracted with ethyl acetate. Thenpurification the crude by column chromatography using petroleum / ethyl acetate to afford pureproduct of 1a-1m, 1o.
  • 24
  • [ 91-21-4 ]
  • [ 14208-35-6 ]
  • C21H20N2 [ No CAS ]
  • C21H20N2 [ No CAS ]
  • 25
  • [ 91-21-4 ]
  • [ 20651-67-6 ]
  • N-(4-butylphenyl)-1,2,3,4-tetrahydroisoquinoline [ No CAS ]
  • 26
  • [ 91-21-4 ]
  • [ 57772-50-6 ]
  • 12-methyl-5,6-dihydro-8H-isoquinolino[1,2-b]quinazolin-8-one [ No CAS ]
  • 27
  • [ 91-21-4 ]
  • [ 667463-64-1 ]
  • C16H17NO5 [ No CAS ]
  • 1-(tert-butyl) 2'-methyl 6''-bromo-1''-methyl-2,2''-dioxo-6',10b'-dihydro-2'H,5'H-dispiro[indoline-3,1'-pyrrolo[2,1-a]isoquinoline-3',3''-indoline]-1,2'-dicarboxylate [ No CAS ]
  • 28
  • [ 91-21-4 ]
  • [ 13506-76-8 ]
  • (3,4-dihydroisoquinolin-2(1H)-yl)(2-methyl-6-nitrophenyl)methanone [ No CAS ]
  • 29
  • [ 91-21-4 ]
  • [ 4596-92-3 ]
  • [ 1613722-70-5 ]
YieldReaction ConditionsOperation in experiment
88% at 130℃; for 1.0h; Add 5-chlorobenzoisoxazole (1mmol) and 1,2,3,4-tetrahydroisoquinoline to a 15mL pressure-resistant tube, heat to 130 C, react for 1 hour, and separate by silica gel column chromatography to obtain The yield of the target compound 3b was 88%.
  • 30
  • [ 91-21-4 ]
  • [ 54-60-4 ]
  • 13-(4-fluorophenyl)-5,6,13,13a-tetrahydro-8H-isoquinolino[1,2-b]quinazolin-8-one [ No CAS ]
  • 31
  • [ 91-21-4 ]
  • [ 54-60-4 ]
  • (3,4-dihydroisoquinolin-2(1H)-yl)(2-((4-fluorophenyl)amino)phenyl)methanone [ No CAS ]
  • 32
  • [ 91-21-4 ]
  • [ 41042-12-0 ]
  • methyl (Z)-2-(2-(2-methoxy-2-oxoethylidene)-3-oxo-2,3-dihydrothiazolo[3,2-a]indol-9-yl)-2-oxoacetate [ No CAS ]
  • C36H31N3O7S [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% In methanol; at 65℃; for 8h; General procedure: A mixture of methyl (Z)-2-(2-(2-methoxy-2-oxoethylidene)-3-oxo-2,3-dihydrothiazolo[3,2-a]indol-9-yl)-2-oxoacetate 3a (0.2 mmol), isatin 5a-m (0.2 mmol) and 1,2,3,4-tetrahydroisoquinoline 4 (0.24 mmol) were dissolved in 5 mL methanoland stirred in 50 mL RB flask at 65 C for 8 h. Completion of the reaction was monitored by TLC. The precipitate formed was filtered, washed with methanol, dried and characterised.
92% In methanol; at 65℃; for 8h; General procedure: A mixture of methyl (Z)-2-(2-(2-methoxy-2-oxoethylidene)-3-oxo-2,3-dihydrothiazolo[3,2-a]indol-9-yl)-2-oxoacetate 3a (0.2 mmol), isatin 5a-m (0.2 mmol) and 1,2,3,4-tetrahydroisoquinoline 4 (0.24 mmol) were dissolved in 5 mL methanoland stirred in 50 mL RB flask at 65 C for 8 h. Completion of the reaction was monitored by TLC. The precipitate formed was filtered, washed with methanol, dried and characterised.
 

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