AG000WQ0

127169-17-9 | 1H-​Isoindole-​4-​carboxylic acid, 2,​3-​dihydro-​2-​(phenylmethyl)​-

AG000WQ0

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CAS Number	127169-17-9
Catalog Number	AG000WQ0(AGN-PC-03KXH6)
Chemical Name	1H-​Isoindole-​4-​carboxylic acid, 2,​3-​dihydro-​2-​(phenylmethyl)​-
IUPAC Name	2-benzyl-1,3-dihydroisoindole-4-carboxylic acid
InChI	InChI=1S/C16H15NO2/c18-16(19)14-8-4-7-13-10-17(11-15(13)14)9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,18,19)
InChI Key	FCHOYDWTQYAPDZ-UHFFFAOYSA-N
MDL Number	MFCD09835508
Molecular Formula	C16H15NO2
Molecular Weight	253.2958
SMILES	C(=O)(O)c1c2c(CN(C2)Cc2ccccc2)ccc1
Synonyms	2-Benzylisoindoline-4-carboxylic acid, 127169-17-9, 2-benzyl-2,3-dihydro-1H-isoindole-4-carboxylic acid, 1H-Isoindole-4-carboxylicacid, 2,3-dihydro-2-(phenylmethyl)-, PubChem14711, 2-benzyl-1,3-dihydroisoindole-4-carboxylic acid, ACMC-1C136, SCHEMBL9757304, CTK0H0189, DTXSID50622751, FCHOYDWTQYAPDZ-UHFFFAOYSA-N, ANW-51827, MFCD09835508, SC1901, ZINC30678439, AKOS015856017, DS-0638, RP07868, AJ-84093, AK-28320, AN-32559, BR-28320, AB0035376, ST2416484, TC-068078, 4CH-014997, AM20050483, FT-0645777, X9695, S-6709, 169B179, W-205269, 1H-Isoindole-4-carboxylic acid, 2,3-dihydro-2-(phenylmethyl)-, C16H15NO2, A15184,

Complexity	325
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	253.11g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	253.301g/mol
Monoisotopic Mass	253.11g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	40.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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