AG003CKB

22161-81-5 | (2S)-2-(3-benzoylphenyl)propanoic acid

AG003CKB

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CAS Number	22161-81-5
Catalog Number	AG003CKB(AGN-PC-0QYRUV)
Chemical Name	(2S)-2-(3-benzoylphenyl)propanoic acid
EC Number	606-944-5
IUPAC Name	(2S)-2-(3-benzoylphenyl)propanoic acid
InChI	InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
InChI Key	DKYWVDODHFEZIM-NSHDSACASA-N
MDL Number	MFCD00673316
Molecular Formula	C16H14O3
Molecular Weight	254.2806
SMILES	C[C@@H](C1=CC=CC(C(C2=CC=CC=C2)=O)=C1)C(O)=O
UNII	6KD9E78X68
Synonyms	Adolquir, Badyket, dexketoprofen, dexketoprofen trometamol, Enangel, Enantyum, Keral, Ketesse, Quiralam, Quirgel, Sympal, (S)-(+)-Ketoprofen, DEXKETOPROFEN, 22161-81-5, (S)-Ketoprofen, (+)-Ketoprofen, (S)-2-(3-benzoylphenyl)propanoic acid, (+)-3-Benzoylhydratropic acid, (2S)-2-(3-benzoylphenyl)propanoic acid, UNII-6KD9E78X68, S-(+)-Ketoprofen, Dexketoprofen [INN], (S)-3-Benzoyl-alpha-methylbenzeneacetic acid, (+)-(S)-m-Benzoylhydratropic acid, Hydratropic acid, m-benzoyl-, (+)-, CHEMBL75435, CHEBI:76128, 6KD9E78X68, Keral, MFCD00673316, Dexketoprofen (INN), (S)-2-(3-Benzoylphenyl)propionic acid, (S)-(+)-2-(3-Benzoylphenyl)propionic acid, Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (S)-, W-201922, Dexketoprofen tromethamine, SMR000857177, Dexketoprofen [INN:BAN], AC1LDIBR, BiomolKI_000007, BiomolKI2_000017, SCHEMBL66987, BMK1-B7, MLS001333189, MLS001333190, ZINC5560, CTK8F2112, (S)-(+)-Ketoprofen, 99%, DKYWVDODHFEZIM-NSHDSACASA-N, HMS2090M22, HMS2234M14, BCP13810, EBD44620, HY-B2137, KS-000018UC, BDBM50088570, GP6062, 2-(3-Benzoyl-phenyl)-propionic acid, AKOS015913672, AC-8103, AN-8334, CCG-100611, CS-8173, DB09214, NCGC00142585-01, NCGC00142585-02, AJ-08250, AK163684, AS-17683, LS-28622, ST066909, (S)-2-(3-Benzoyl-phenyl)-propionic acid, AB0020436, AX8049172, FT-0670646, ST24035877, V1301, (S)-(+)-2-(3-benzoylphenyl) propionic acid, D07269, M-1559, (S)-(+)-3-Benzoyl-|A-methylbenzeneacetic acid, (S)-(+)-3-Benzoyl-alpha-methylbenzeneacetic 5, AB00918363-05, (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid, (2S)-2-[3-(phenylcarbonyl)phenyl]propanoic acid, (S)-(+)-3-Benzoyl-alpha-methylbenzeneacetic acid, 161K815, I14-45977, UNII-90Y4QC304K component DKYWVDODHFEZIM-NSHDSACASA-N, 9KL, ketoprofen, Dexketoprofen trometamol, C16H14O3, AG-494, CID667550, ACN-037189, C16-H14-O3, RP-19583,

Complexity	331
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	254.094g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	254.285g/mol
Monoisotopic Mass	254.094g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H301-H315-H319-H335-H400
Packing Group	Ⅲ
Precautionary statements	P261-P273-P301+P310-P305+P351+P338
UN Code	UN 3077

Certificate of Analysis

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