AG0023IF

182247-45-6 | Butanedioic acid, 2-(phenylmethyl)-, 1-methyl ester, (2S)-

AG0023IF

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CAS Number	182247-45-6
Catalog Number	AG0023IF(AGN-PC-0O55RA)
Chemical Name	Butanedioic acid, 2-(phenylmethyl)-, 1-methyl ester, (2S)-
IUPAC Name	(3S)-3-benzyl-4-methoxy-4-oxobutanoic acid
InChI	InChI=1S/C12H14O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChI Key	BUNMUVFKMIOEQU-JTQLQIEISA-N
MDL Number	MFCD01311761
Molecular Formula	C12H14O4
Molecular Weight	222.2372
SMILES	O=C(O)C[C@H](CC1=CC=CC=C1)C(OC)=O
Synonyms	182247-45-6, (S)-3-BENZYL-4-METHOXY-4-OXOBUTANOIC ACID, (S)-(-)-2-BENZYLSUCCINIC ACID 1-METHYL ESTER, MFCD01311761, AK150563, (3S)-3-benzyl-4-methoxy-4-oxobutanoic acid, SCHEMBL901408, CTK4D8119, BUNMUVFKMIOEQU-JTQLQIEISA-N, KS-00000GO0, ZINC2243691, AKOS022189956, DS-3126, ACM182247456, AJ-34375, CC-01208, SC-48053, (S)-2-Benzylsuccinic acid 1-methyl ester, AX8014018, DB-044454, ST2402816, TC-172716, FT-0643752, ST50405559, (3S)-3-(methoxycarbonyl)-4-phenylbutanoic acid, (S)-(-)-3-Methoxycarbonyl-4-phenylbutyric acid, I04-13375, Butanedioic acid,(phenylmethyl)-, 1-methyl ester, (2S)- (9CI), CID7006556, 3-benzyl-4-methoxy-4-oxo-butanoic Acid,

Complexity	243
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	222.089g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	222.24g/mol
Monoisotopic Mass	222.089g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

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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