AG005OPB

67950-95-2 | 1-(Carboxymethyl)cyclohexane-1-carboxylic acid

AG005OPB

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CAS Number	67950-95-2
Catalog Number	AG005OPB(AGN-PC-0JNVQZ)
Chemical Name	1-(Carboxymethyl)cyclohexane-1-carboxylic acid
IUPAC Name	1-(carboxymethyl)cyclohexane-1-carboxylic acid
InChI	InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)
InChI Key	SDAXMMUAZRUWNL-UHFFFAOYSA-N
MDL Number	MFCD04037521
Molecular Formula	C9H14O4
Molecular Weight	186.2051
NSC Number	90823
SMILES	O=C(CC1(CCCCC1)C(O)=O)O
UNII	BJ25YSI2X8
Synonyms	67950-95-2, 1-(carboxymethyl)cyclohexanecarboxylic acid, Gabapentin Related Compound E, 1-Carboxycyclohexaneacetic Acid, 1-(carboxymethyl)cyclohexane-1-carboxylic acid, cyclohexaneacetic acid, 1-carboxy-, UNII-BJ25YSI2X8, NSC90823, BJ25YSI2X8, NSC-90823, AC1Q5VGM, NCIStruc1_000126, NCIStruc2_000294, AC1L628G, SCHEMBL8181259, CHEMBL1487140, CTK2F3357, DTXSID50218158, ZINC337206, BCP22457, NCI90823, CCG-36278, KM1157, NCGC00013952, NSC 90823, SBB090401, AKOS000279781, AN-4503, NCGC00013952-02, NCGC00097061-01, NCI60_042017, FT-0668922, AP-836/41220427, Gabapentin Related Compound E, United States Pharmacopeia (USP) Reference Standard, CARBOXYMETHYL-CYCLOHEXANECARBOXYLIC ACID (Gabapentin Related Compound E), Pharmaceutical Secondary Standard; Certified Reference Material, 1-cyanocyclohexaneacetic acid, Gabapentin Related Compound B, Gabapentine Related Compound E, AR-1I2978, CID260003, CS-O-10394, 133481-09-1, 68171-61-9,

Complexity	216
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	186.089g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	186.207g/mol
Monoisotopic Mass	186.089g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	74.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

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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