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Chemical Structure| 496-15-1 Chemical Structure| 496-15-1
Chemical Structure| 496-15-1

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CAS No.: 496-15-1

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Product Details of [ 496-15-1 ]

CAS No. :496-15-1
Formula : C8H9N
M.W : 119.16
SMILES Code : C12=C(NCC2)C=CC=C1
MDL No. :MFCD00005705
InChI Key :LPAGFVYQRIESJQ-UHFFFAOYSA-N
Pubchem ID :10328

Safety of [ 496-15-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335-H227
Precautionary Statements:P261-P305+P351+P338-P210

Calculated chemistry of [ 496-15-1 ] 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 0.0
Num. H-bond donors 1.0
Molar Refractivity 41.53
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.

1.57
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

1.93
Log Po/w (WLOGP)?

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

1.08
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.

1.75
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

1.73

Water Solubility

Log S (ESOL):?

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

-2.29
Solubility 0.614 mg/ml ; 0.00515 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.

-1.81
Solubility 1.86 mg/ml ; 0.0156 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

 High
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

 Yes
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.

-5.66 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)

 1.07

Application In Synthesis of [ 496-15-1 ]

* 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 [ 496-15-1 ]

[ 496-15-1 ] Synthesis Path-Downstream   1~24

  • 1
  • [ 496-15-1 ]
  • [ 4770-37-0 ]
  • [ 85926-99-4 ]
  • 2
  • [ 496-15-1 ]
  • [ 134221-52-6 ]
  • [ 202463-42-1 ]
  • 3
  • [ 496-15-1 ]
  • [ 6914-71-2 ]
  • dimethyl 2-(2-(indolin-1-yl)ethyl)malonate [ No CAS ]
  • 4
  • [ 401564-36-1 ]
  • [ 496-15-1 ]
  • 3-[(2S,4S)-1-tert-butoxycarbonyl-4-(1-indolinyl)-2-pyrrolidinylcarbonyl]-1,3-thiazolidine [ No CAS ]
  • 5
  • [ 496-15-1 ]
  • [ 890315-72-7 ]
  • [ 910240-99-2 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; XPhos;palladium diacetate; tris-(dibenzylideneacetone)dipalladium(0); In toluene; at 20℃; for 6.5h;Heating / reflux; To toluene 30mL solution of <strong>[890315-72-7]tert-butyl 4-bromo-2-nitrobenzoate</strong> 3.0g were added indoline 2.1mL, cesium carbonate 8.0g, 2-dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl 0.29g, tris(dibenzylideneacetone)dipalladium(0) 0.11g and palladium acetate 55mg at room temperature, and it was heated and refluxed under nitrogen atmosphere for 3 hours and 30 minutes. After the reaction mixture was cooled to room temperature, 2-dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl 0.29g, tris(dibenzylideneacetone)dipalladium(0) 0.11g and palladium acetate 55mg were added to it, and it was heated and refluxed under nitrogen atmosphere for 3 hours. After the reaction mixture was cooled to room temperature, ethyl acetate and 10% citric acid aqueous solution were added to it. The organic layer was separated and collected, dried over anhydrous magnesium sulfate after washing with saturated sodium chloride aqueous solution, and the solvent was removed under reduced pressure. Toluene was added to the obtained residue, dried over anhydrous magnesium sulfate after sequential washing with 1.0mol/L hydrochloric acid and saturated sodium chloride aqueous solution, and the solvent was removed under reduced pressure. The obtained residue was refined by silica gel column chromatography [Fuji SILYSIA Chemical Ltd., PSQ100B(spherical type), eluent; hexane:ethyl acetate=10:1] to give tert-butyl 4-(indolin-1-yl)-2-nitrobenzoate 2.0g of yellow solid. 1H-NMR(DMSO-d6) delta value: 1.48(9H,s),3.15(2H,t,J=8.4Hz),4.04(2H,t,J=8.4Hz),6.91(1 H,t,J=7.4Hz),7.17(1H,t,J=7.4Hz),7.25-7.30(1H,m),7.35(1H,d,J=8.0Hz),7.50-7.55(2H,m),7.81(1H,d,J=8.6Hz)
  • 7
  • [ 15121-84-3 ]
  • [ 496-15-1 ]
  • 8
  • [ 496-15-1 ]
  • [ 143262-17-3 ]
  • 9
  • [ 52537-00-5 ]
  • [ 496-15-1 ]
YieldReaction ConditionsOperation in experiment
39% With sodium cyanoborohydride; In acetic acid; for 10h; Sodium cyanoborohydride (4. [88] g, 77.8 mmol) was added to a solution of 6- chloroindoline (5.9 g, [38.] 9 mmol) in acetic acid (100 mL). Gas evolution was evident at the beginning of the reaction. After stirring for 10 h, the solution was diluted with water (100 mL) and 6 N [NAOH] was added until the pH of the reaction mixture was 12-13. The resulting mixture was extracted with [CH2CLZ] (3 x 200 mL), and the combined organic layers dried over [MGS04.] Flash column chromatography on silica gel (35% [ETOAC/HEXANES)] yielded 2.3 g (39%) of a clear liquid : 1H NMR (DMSO-d6) 8 2.87 (t, J= 8.4 Hz, 2H), 3.44 (t, [J =] 8.4 Hz, 2H), 6.45 (d, J= 1.8 Hz, 1H), 6.47 (dd, J = 1.8, 7.6 Hz, 1H), 6.96 (d, J = 7.3 Hz, 1H).
  • 10
  • [ 496-15-1 ]
  • [ 53554-29-3 ]
  • [ 334703-29-6 ]
YieldReaction ConditionsOperation in experiment
77% In ethanol; Reference Example 2-1 ethyl 4-hydroxy-2-(2,3-dihydro-1H-indol-1-yl)-5-pyrimidinecarboxylate To a solution of indoline (3.58 g, 30 mmol) in ethanol (50 mL) was added <strong>[53554-29-3]ethyl 2-methylthio-4-hydroxypyrimidine-5-carboxylate</strong> (5.35 g, 25 mmol) and the mixture was heated under reflux for 18 h. The reaction mixture was allowed to cool to room temperature and the precipitated crystals were collected by filtration. The crystals were washed several times with cold ethanol and dried to give the title compound (5.5 g, 77%) as crystals.
  • 11
  • [ 496-15-1 ]
  • [ 621-38-5 ]
  • [ 1203581-79-6 ]
  • 12
  • [ 496-15-1 ]
  • [ 1065181-58-9 ]
  • 13
  • [ 496-15-1 ]
  • [ 3032-81-3 ]
  • [ 1416164-16-3 ]
  • [ 1416164-52-7 ]
  • 14
  • [ 496-15-1 ]
  • [ 5424-47-5 ]
  • [ 1267977-01-4 ]
  • 15
  • [ 496-15-1 ]
  • [ 98556-31-1 ]
  • [ 1373621-96-5 ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine; In 1,4-dioxane; at 80℃; for 24h; 1.2 Preparation of 4-(2,3-dihydroindol-1-yl)-6-iodoquinazoline 0.60 g of <strong>[98556-31-1]4-chloro-6-iodoquinazoline</strong>, 0.31 ml of 2,3-dihydro-1H-indole and 0.50 ml of triethylamine in 5.00 ml of dioxane are heated at 80 C. in a flask until the quinazoline has reacted completely (HPLC check, about 24 hours). The cooled reaction solution is evaporated to dryness in a rotary evaporator. The residue is purified by means of column chromatography (gradient EA: methanol 0-20% in 16 min.), giving 0.60 g of 4-(2,3-dihydroindol-1-yl)-6-iodo-quinazoline as yellowish solid (yield 85%, content 97%); MS-FAB (M+H+)=373.8; Rf (polar method): 2.21 min.
  • 16
  • [ 496-15-1 ]
  • [ 6914-71-2 ]
  • dimethyl 2,3-dihydro-1H-pyrrolo[1,2-a]indole-1,1-dicarboxylate [ No CAS ]
  • 17
  • [ 496-15-1 ]
  • [ 74205-82-6 ]
  • 5-((1H-1,2,4-triazol-1-yl)methyl)-2,3-dihydro-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
46.6% The indoline (1) (10.0 (^, 0.08311101) was added to a 11 round bottom flask, Glacial acetic acid 1001111, stirring at room temperature 0.5h, adding triazole methyl alcohol (16.61 g, 0.167 mol), and the reaction was stirred at 80 C for 3 h. TLC indicated that the reaction was complete and stopped The reaction was cooled to room temperature, 40% aqueous sodium hydroxide (100 ml) and 100 ml of methanol were added under ice-cooling, refluxed for 0.5 h at 70 C, Dichloromethane (75 mL x 3), saturated brine (150 ml x 2), dried over anhydrous sodium sulfate and concentrated to give Yellow oil 7.74 g (2), yield 46.6%
  • 18
  • [ 496-15-1 ]
  • [ 144034-80-0 ]
  • 20
  • [ 51792-34-8 ]
  • [ 496-15-1 ]
  • 2,3-dihydro-1-(4-methoxy-3-thienyl)-1H-indole [ No CAS ]
  • 21
  • [ 496-15-1 ]
  • [ 890315-72-7 ]
  • [ 910241-03-1 ]
  • 22
  • [ 496-15-1 ]
  • [ 70639-77-9 ]
  • 6-(indoline-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
3% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 25℃; for 16.0h; To a stirred solution of 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (902 mg)and 1-hydroxybenzotriazole (636 mg) in N,N-dimethylformamide (3 ml) were added <strong>[70639-77-9]2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid</strong>88 (300 mg) and indoline33 (0.23 ml) and then the reaction mixture was stirred at 25 C for 16 hours. The reaction was diluted into water (10 ml) and extracted with ethyl acetate (2 x 5 ml).The combined organic phases were concentrated in vacuo and the residue was purified by preparative HPLC to give 6-(indoline-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one (14.4 mg, 3 %) as a yellow solid. MS (ISP): 307.2 ([M+H]j.
  • 23
  • [ 496-15-1 ]
  • [ 1745-81-9 ]
  • [ 175278-00-9 ]
  • C24H22F3NO2 [ No CAS ]
  • 24
  • [ 496-15-1 ]
  • [ 101335-11-9 ]
  • [ 1745-81-9 ]
  • C23H21ClFNO [ No CAS ]
 

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