AG0085PB

1047651-80-8 | (3R,4S)-4-(3-Chlorophenyl)pyrrolidine-3-carboxylic acid

AG0085PB

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CAS Number	1047651-80-8
Catalog Number	AG0085PB(AGN-PC-0NVVV4)
Chemical Name	(3R,4S)-4-(3-Chlorophenyl)pyrrolidine-3-carboxylic acid
IUPAC Name	(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
InChI	InChI=1S/C11H12ClNO2/c12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m0/s1
InChI Key	BJGWYFRCQPUPCO-VHSXEESVSA-N
MDL Number	MFCD11520167
Molecular Formula	C11H12ClNO2
Molecular Weight	225.6715
SMILES	O=C([C@H]1CNC[C@@H]1C2=CC=CC(Cl)=C2)O
Synonyms	(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid, 1047651-80-8, Trans-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid, AC1MC6CJ, SCHEMBL1815637, CTK0G9276, DTXSID10376081, 1284355-00-5, ZINC4241593, MFCD11520167, AKOS015856100, AKOS015898146, RP27616, AN-25962, DB-059187, TC-065655, 4CH-020520, A1937, B-1872, 651C808, I11-0247, J-525013, (3S,4R)-4-(3-Chlorophenyl)pyrrolidine-3-carboxylicacid, 3-Pyrrolidinecarboxylicacid, 4-(3-chlorophenyl)-, (3S,4R)-, CID2762108, (3R,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic Acid, (3R,4S)-4-(3-CHLOROPHENYL)PYRROLIDINE-3-CARBOXYLIC ACID,

Complexity	247
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	225.056g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	225.672g/mol
Monoisotopic Mass	225.056g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	49.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.8

GHS Hazard and Precautionary Statements

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

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