AG0008LK

113438-59-8 | 1H-Indole-5-carboxylic acid, 3-(cyanomethyl)-, methyl ester

AG0008LK

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CAS Number	113438-59-8
Catalog Number	AG0008LK(AGN-PC-037ZMH)
Chemical Name	1H-Indole-5-carboxylic acid, 3-(cyanomethyl)-, methyl ester
IUPAC Name	methyl 3-(cyanomethyl)-1H-indole-5-carboxylate
InChI	InChI=1S/C12H10N2O2/c1-16-12(15)8-2-3-11-10(6-8)9(4-5-13)7-14-11/h2-3,6-7,14H,4H2,1H3
InChI Key	VLFBRVZBFMLNAS-UHFFFAOYSA-N
MDL Number	MFCD09954797
Molecular Formula	C12H10N2O2
Molecular Weight	214.2200
SMILES	O=C(C1=CC2=C(NC=C2CC#N)C=C1)OC
Synonyms	Methyl 3-(cyanomethyl)-1H-indole-5-carboxylate, 113438-59-8, 1H-Indole-5-carboxylic acid, 3-(cyanomethyl)-, methyl ester, SCHEMBL2999443, 3-(cyanomethyl)-1H-Indole-5-carboxylic acid methyl ester, VLFBRVZBFMLNAS-UHFFFAOYSA-N, ZINC26894218, 3-Cyanomethyl-1H-indole-5-carboxylic acid methyl ester,

Complexity	320
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	214.074g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	214.224g/mol
Monoisotopic Mass	214.074g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	65.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H312-H332
Packing Group
Precautionary statements	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
UN Code

Certificate of Analysis

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