[ CAS No. 496-15-1 ] {[proInfo.proName]}

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2D 3D

Structure of 496-15-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 496-15-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 496-15-1 ]

SDS Specification

Alternatived Products of [ 496-15-1 ]

Product Details of [ 496-15-1 ]

CAS No. :	496-15-1	MDL No. :	MFCD00005705
Formula :	C₈H₉N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPAGFVYQRIESJQ-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	10328
Synonyms :

Calculated chemistry of [ 496-15-1 ] Expand+

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 :	12.03 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.614 mg/ml ; 0.00515 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	1.86 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.134 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Safety of [ 496-15-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338-P210	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H227	Packing Group:	N/A
GHS Pictogram:

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.

Upstream synthesis route of [ 496-15-1 ]
Downstream synthetic route of [ 496-15-1 ]

[ 496-15-1 ] Synthesis Path-Upstream 1~3

1
[ 496-15-1 ]
[ 22949-08-2 ]

Reference： [1] European Journal of Medicinal Chemistry, 2005, vol. 40, # 2, p. 167 - 172
[2] Heterocycles, 1998, vol. 48, # 12, p. 2481 - 2484
[3] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 2541,2550; engl. Ausg. S. 2504, 2511

2
[ 496-15-1 ]
[ 143262-17-3 ]

Reference： [1] Heterocycles, 1992, vol. 34, # 5, p. 1031 - 1038

3
[ 496-15-1 ]
[ 873055-33-5 ]

Reference： [1] Patent: US2011/98311, 2011, A1,
[2] Patent: US2012/309758, 2012, A1,
[3] Patent: US2015/231142, 2015, A1,

[ 496-15-1 ] Synthesis Path-Downstream 1~10

1
[ 496-15-1 ]
[ 6914-71-2 ]
dimethyl 2-(2-(indolin-1-yl)ethyl)malonate [ No CAS ]

Reference： [1]Organic Letters,2006,vol. 8,p. 4561 - 4564
[2]Organic Letters,2016,vol. 18,p. 2142 - 2145

2
[ 496-15-1 ]
[ 890315-72-7 ]
[ 910240-99-2 ]

Yield	Reaction Conditions	Operation 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)

Reference： [1]Patent: EP1860098,2007,A1 .Location in patent: Page/Page column 53

3
[ 496-15-1 ]
[ 22949-08-2 ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 167 - 172
[2]Heterocycles,1998,vol. 48,p. 2481 - 2484
[3]Zhurnal Obshchei Khimii,1959,vol. 29,p. 2541,2550; engl. Ausg. S. 2504, 2511

4
[ 15121-84-3 ]
[ 496-15-1 ]

Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 2960 - 2963

5
[ 496-15-1 ]
[ 143262-17-3 ]

Reference： [1]Heterocycles,1992,vol. 34,p. 1031 - 1038

6
[ 52537-00-5 ]
[ 496-15-1 ]

Yield	Reaction Conditions	Operation 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).

Reference： [1]Patent: WO2004/18414,2004,A2 .Location in patent: Page 135-136

7
[ 496-15-1 ]
[ 3032-81-3 ]
[ 1416164-16-3 ]
[ 1416164-52-7 ]

Reference： [1]Organic Letters,2013,vol. 15,p. 148 - 151

8
[ 496-15-1 ]
[ 6914-71-2 ]
dimethyl 2,3-dihydro-1H-pyrrolo[1,2-a]indole-1,1-dicarboxylate [ No CAS ]

Reference： [1]Organic Letters,2016,vol. 18,p. 2142 - 2145

9
[ 51792-34-8 ]
[ 496-15-1 ]
2,3-dihydro-1-(4-methoxy-3-thienyl)-1H-indole [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2018,vol. 360,p. 1159 - 1181

10
[ 496-15-1 ]
[ 890315-72-7 ]
[ 910241-03-1 ]

Reference： [1]Patent: EP1860098,2007,A1

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[ 496-15-1 ]

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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P321
P322
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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[ CAS No. 496-15-1 ] {[proInfo.proName]}

Quality Control of [ 496-15-1 ]

Related Doc. of [ 496-15-1 ]

Product Details of [ 496-15-1 ]

Calculated chemistry of [ 496-15-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 496-15-1 ]

Application In Synthesis of [ 496-15-1 ]

[ 496-15-1 ] Synthesis Path-Upstream 1~3

[ 496-15-1 ] Synthesis Path-Downstream 1~10

Related Parent Nucleus of [ 496-15-1 ]

Indolines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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[ 496-15-1 ]