AG0037JQ

222714-33-2 | (S)-4-(1-Aminoethyl)benzoic acid

AG0037JQ

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CAS Number	222714-33-2
Catalog Number	AG0037JQ(AGN-PC-0O7ZHL)
Chemical Name	(S)-4-(1-Aminoethyl)benzoic acid
IUPAC Name	4-[(1S)-1-aminoethyl]benzoic acid
InChI	InChI=1S/C9H11NO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,10H2,1H3,(H,11,12)/t6-/m0/s1
InChI Key	NDMBVGSUFFPAFE-LURJTMIESA-N
MDL Number	MFCD06761799
Molecular Formula	C9H11NO2
Molecular Weight	165.1891
SMILES	N[C@@H](C)C1=CC=C(C(=O)O)C=C1
Synonyms	(S)-4-(1-AMINOETHYL)BENZOIC ACID, 222714-33-2, 4-[(1S)-1-aminoethyl]benzoic acid, (S)-4-(1-Amino-ethyl)-benzoic acid, 4-((1S)-1-Aminoethyl)benzoic acid, Benzoic acid,4-[(1S)-1-aminoethyl]-, AK154798, Benzoic acid, 4-[(1S)-1-aminoethyl]-, SCHEMBL4448319, CTK4E9056, KS-00000LOS, DTXSID40651217, NDMBVGSUFFPAFE-LURJTMIESA-N, CS-D0241, 9179AH, FCH853600, MFCD06761799, ZINC19722172, AKOS024260762, DS-8183, NE64153, AJ-74435, AN-29625, AX8048976, ST24036165, 714A332, S01-0791, C9H11NO2,

Complexity	162
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	165.079g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	165.192g/mol
Monoisotopic Mass	165.079g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	63.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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