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Chemical Structure| 496-12-8 Chemical Structure| 496-12-8

Structure of 496-12-8

Chemical Structure| 496-12-8

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CAS No.: 496-12-8

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Product Details of [ 496-12-8 ]

CAS No. :496-12-8
Formula : C8H9N
M.W : 119.16
SMILES Code : C12=C(CNC2)C=CC=C1
MDL No. :MFCD00605324
InChI Key :GWVMLCQWXVFZCN-UHFFFAOYSA-N
Pubchem ID :422478

Safety of [ 496-12-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H227-H315-H319-H335
Precautionary Statements:P305+P351+P338

Computational Chemistry of [ 496-12-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 6
Fraction Csp3 0.25
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 40.98
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.

1.68
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

0.86
Log Po/w (WLOGP)?

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

0.61
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.

1.48
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

2.3
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.39

Water Solubility

Log S (ESOL):?

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

-1.61
Solubility 2.9 mg/ml ; 0.0243 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-0.7
Solubility 24.0 mg/ml ; 0.201 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

-2.95
Solubility 0.134 mg/ml ; 0.00112 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.

-6.42 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)

 1.0

Application In Synthesis of [ 496-12-8 ]

* 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 [ 496-12-8 ]

[ 496-12-8 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 496-12-8 ]
  • [ 625-05-8 ]
  • [ 739365-34-5 ]
YieldReaction ConditionsOperation in experiment
60% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In DMF (N,N-dimethyl-formamide); at 0 - 20℃; (Intermediate Example 89) 3-Amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one 2,3-Dihydro-1H-isoindole (543 mg) and <strong>[625-05-8]3-amino-3-methylbutanoic acid</strong> (700 mg) were dissolved in N,N-dimethylformamide (30 ml). N-(3-Dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride (876 mg) and hydroxybenzotriazole (698 mg) were added thereto at 0°C, and then the mixture was stirred overnight at room temperature. The reaction mixture was concentrated under reduced pressure, and water and ethyl acetate were added to the residue. The organic phase was separated, and the aqueous phase was adjusted to pH 9 by adding a saturated sodium bicarbonate solution, and then extracted with ethyl acetate. The extract was dried over sodium sulfate and concentrated under reduced pressure to give the title compound (0.60 g, Y.: 60percent) as a brown oily matter. 1H NMR; (CDCl3) delta (ppm): 1.2 (6H, s), 2.4 (2H, s), 4.7-4.8 (4H, m), 7.2-7.3 (4H, m). ESI/MS (m/z): 219 (M+H)+.
  • 2
  • [ 496-12-8 ]
  • [ 93107-30-3 ]
  • 7-(2-isoindolinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl-formamide; Example 16 7-(2-isoindolinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid STR143 133 mg of 1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid, 83 mg of isoindoline, 152 mg of DBU, and 1.5 ml of anhydrous DMF were processed in the same manner as in Example 1 to produce 65 mg of the target compound. Melting Point: above 262°-267° C. (decomposed) 1 H-NMR (DMSO-d6) delta:8.63 (1H, s, C2 --H), 7.90 (1H, d, J=14HZ, C5 --H), 7.20-7.50 (5H, C8 --H, ARM-H), 5.10 (4H, s, 2 x --CH2 N--), 3.80 (1H, m, STR144 1.15-1.45 (4H, m, STR145
  • 3
  • [ 496-12-8 ]
  • [ 85822-16-8 ]
  • [ 780777-94-8 ]
YieldReaction ConditionsOperation in experiment
96% With triethylamine; In dichloromethane; at 20℃; for 1h; A solution of 4-formylbenzene sulfonyl chloride (1) (0.50 g, 2.44 mmol) in dichloromethane (5 mL) was treated with isoindoline (0.32 g, 2.68 mmol) and triethylamine (0.41 mL, 2.93 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 in vacuo. The crude material (0.67 g, 96% yield) was used in the next reaction without purification: Crude 1H NMR (400 MHz, CDCl3) delta 10.06 (s, IH), 8.05-8.00 (m, 4H), 7.25-7.20 (m, 2H), 7.20-7.14 (m, 2H), 4.66 (s, 4H); ESI+ MS: m/z (rel intensity) 288.0 (100, [M+H]+).
  • 4
  • [ 496-12-8 ]
  • [ 51323-43-4 ]
  • [3-(2,3-DIHYDRO-1H-ISOINDOL-2-YLMETHYL)PHENYL]BORANEDIOL [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; at 140℃; for 1h;Sealed tube; Microwave irradiation; EXAMPLE 1096- [3 -(Isoindolin-2- ylmethvOphenyl] quinoxaline3-(Bromomethyl)phenylboronic acid (215 mg, 1.00 mmol), isoindoline (119 mg, 1.00 mmol), potassium phosphate (200 mg, 1.00 mmol) and DME (7 mL) were combined in a sealed tube and heated under microwave irradiation to 14O0C for 1 h. 6-Bromo- quinoxaline (209 mg, 1.00 mmol), water (2 mL) and Pd(PPh3)4 (115 mg, 0.10 mmol) were added to the reaction mixture, which was heated under microwave irradiation to 14O0C for a further 1 h. After cooling, the mixture was filtered through Celite. The filtrate was concentrated to dryness and purified by preparative HPLC to give the title compound (50.1 mg, 15%) as a brown solid. deltaH (DMS(W6) 9.02 (IH, d, J 1.85 Hz), 8.99 (IH, d, J 1.86 Hz), 8.40 (IH, d, J 2.01 Hz), 8.32-8.21 (2H, m), 7.93 (IH, s), 7.85 (IH, dt, J7.61, 1.57 Hz), 7.58 (IH, t, J 7.55 Hz), 7.52 (IH, d, J7.63 Hz), 7.28-7.19 (4H, m), 4.04 (2H, s), 3.95 (4H, s). LCMS (ES+) 338 (M+H)+, 3.85 minutes {Method 1).
  • 5
  • [ 496-12-8 ]
  • [ 98556-31-1 ]
  • [ 1373621-98-7 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In 1,4-dioxane; at 80℃; for 3h; 2.1 Preparation of 4-(1,3-dihydroisoindol-2-yl)-6-iodoquinazoline 0.50 g of <strong>[98556-31-1]4-chloro-6-iodoquinazoline</strong>, 0.27 g of 2,3-dihydro-1H-isoindole, 0.42 ml of triethylamine in 4 ml of dioxane are heated at 80 C. in a flask until the quinazoline has reacted virtually completely (HPLC check, about 3 hours). The cooled reaction solution is evaporated to dryness in a rotary evaporator. The residue is suspended in EA. The undissolved solid is filtered off, rinsed with water and dried, giving 0.56 g of 4-(1,3-dihydroisoindol-2-yl)-6-iodoquinazoline as slightly yellowish solid (yield 93%, content 94%); MS-FAB (M+H+)=373.8; Rf (polar method): 1.73 min. This is employed for the next step without further purification.
  • 6
  • [ 496-12-8 ]
  • [ 5394-23-0 ]
  • C28H22N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With sodium hydride; In tetrahydrofuran; for 12h;Inert atmosphere; Reflux; In this example, under the protection of nitrogen, A-7-1 (1.0g, 4.0mmol), A-7-2 (0.9g, 8.0mmol, 2.0equiv.) were added to a 50ml round-bottomed flask with tetrahydrofuran (20ml) As a solvent, sodium hydride (0.2g) was added, heated to reflux for 12 hours, cooled, filtered, and concentrated in vacuo. The final product A-7 (1.4 g, 88% yield, 99.3% purity by HPLC analysis) was obtained by column chromatography as a pale yellow solid.
 

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