AG0037V8

133481-09-1 | 2-(1-Cyanocyclohexyl)acetic acid

AG0037V8

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CAS Number	133481-09-1
Catalog Number	AG0037V8(AGN-PC-0NFG3K)
Chemical Name	2-(1-Cyanocyclohexyl)acetic acid
EC Number	926-930-5
IUPAC Name	2-(1-cyanocyclohexyl)acetic acid
InChI	InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)
InChI Key	YGFXLCAKCKPSQQ-UHFFFAOYSA-N
MDL Number	MFCD04117948
Molecular Formula	C9H13NO2
Molecular Weight	167.2050
SMILES	N#CC1(CCCCC1)CC(=O)O
UNII	E1393FZ76L
Synonyms	133481-09-1, 2-(1-cyanocyclohexyl)acetic Acid, 1-cyanocyclohexaneacetic acid, (1-Cyanocyclohexyl)acetic acid, UNII-E1393FZ76L, Cyclohexaneacetic acid,1-cyano-, (1-Cyanocyclohexyl)-acetic acid, E1393FZ76L, gabapentin usp rc b, ACMC-20aa2u, gabapentin related material b, SCHEMBL840651, CTK4B8557, Cyclohexaneacetic acid, 1-cyano-, DTXSID40158130, YGFXLCAKCKPSQQ-UHFFFAOYSA-N, BCP04520, ZINC2529197, 6091AA, ANW-63988, MFCD04117948, AKOS006291872, VZ21391, AJ-38404, AK-58083, AN-32142, SC-52685, RT-022599, FT-0657196, 481C091, I04-0509, J-006389, (1-Cyanocyclohexyl)acetic acid, analytical reference material, Gabapentin impurity B, European Pharmacopoeia (EP) Reference Standard, Gabapentin Related Compound B, United States Pharmacopeia (USP) Reference Standard, (1-CYANOCYCLOHEXYL)ACETIC ACID(Gabapentin Related Compound B)(Gabapentin Impurity B), Pharmaceutical Secondary Standard; Certified Reference Material, cc-628, Gabapentin Related Compound B, C9H13NO2, 1-CYANOCYCLOHEXANE ACETIC ACID, CID11073797,

Complexity	220
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	167.095g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	167.208g/mol
Monoisotopic Mass	167.095g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	61.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H412
Packing Group
Precautionary statements	P273
UN Code

Certificate of Analysis

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