AG001AF2

1391547-09-3 | Benzoic acid, 4-(2S)-2-piperidinyl-, methyl ester, hydrochloride (1:1)

AG001AF2

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CAS Number	1391547-09-3
Catalog Number	AG001AF2(AGN-PC-0WAMA4)
Chemical Name	Benzoic acid, 4-(2S)-2-piperidinyl-, methyl ester, hydrochloride (1:1)
IUPAC Name	methyl 4-[(2S)-piperidin-2-yl]benzoate;hydrochloride
InChI	InChI=1S/C13H17NO2.ClH/c1-16-13(15)11-7-5-10(6-8-11)12-4-2-3-9-14-12;/h5-8,12,14H,2-4,9H2,1H3;1H/t12-;/m0./s1
InChI Key	JHDNHEWPPXDXMA-YDALLXLXSA-N
MDL Number	MFCD12910878
Molecular Formula	C13H18ClNO2
Molecular Weight	255.7405
SMILES	Cl.C(=O)(OC)c1ccc(cc1)[C@@H]1CCCCN1
Synonyms	(S)-Methyl 4-(piperidin-2-yl)benzoate hydrochloride, 1391547-09-3, Methyl 4-((2S)-2-piperidyl)benzoate-HCl, METHYL 4-((2S)-2-PIPERIDYL)BENZOATE HCl, SCHEMBL17782206, KS-00000T0U, MFCD12910878, AKOS025395776, GS-7180, AX8297053, methyl 4-[(2S)-piperidin-2-yl]benzoate hydrochloride, Benzoic acid, 4-(2S)-2-piperidinyl-, methyl ester, hydrochloride (1:1),

Complexity	234
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	255.103g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	255.742g/mol
Monoisotopic Mass	255.103g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	38.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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