AG01CBW2

63610-08-2 | (2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

AG01CBW2

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CAS Number	63610-08-2
Catalog Number	AG01CBW2(AGN-PC-0JKU0Q)
Chemical Name	(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
EC Number	264-364-4
IUPAC Name	2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
InChI	InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)
InChI Key	AYDXAULLCROVIT-UHFFFAOYSA-N
MDL Number	MFCD00572250
Molecular Formula	C18H17NO3
Molecular Weight	295.3325
SMILES	O=C1N(CC2=CC=CC=C12)C1=CC=C(C=C1)C(C(=O)O)CC
Synonyms	2-(4-(1-oxo-2-isoindolinyl)phenyl)butyric acid, Ibustrin, indobufen, indobufen, (+-)-isomer, K 3920, Indobufen, 63610-08-2, Ibustrin, K 3920, Indobufen [INN], K-3920, 2-(4-(1-Oxo-2-isoindolinyl)phenyl)butyric acid, Indobufen (INN), C18H17NO3, Indobufene [INN-French], Indobufenum [INN-Latin], d-Indobufen, 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid, Indobufene, Indobufenum, EINECS 264-364-4, indobufen[inn], Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethyl-, 2-(4-(1-oxoisoindolin-2-yl)phenyl)butanoic acid, 2-[4-(1-oxoisoindolin-2-yl)phenyl]butanoic acid, 1-Oxo-2-(p-((alpha-ethyl)carboxymethyl)phenyl)isoindoline, 4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethyl-benzeneacetic acid, Enamine_001568, 2-[4-(1-Oxo-1,3-dihydro-isoindol-2-, yl)-phenyl]-butyric acid, (+-)-2-(p-(1-Oxo-2-isoindolinyl)phenyl)butyric acid, AC1Q5RS5, DSSTox_CID_31578, DSSTox_RID_97463, DSSTox_GSID_57789, Oprea1_118499, 36690-96-7, Butyric acid, 2-(p-(1-oxo-2-isoindolinyl)phenyl)-, (+-)-, SCHEMBL140517, AC1L32H4, (+-)-2-(4-(1-Oxo-2-isoindolinyl)phenyl)buttersaeure, CHEMBL1765292, DTXSID7057789, Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethyl-, (+-)-, CHEBI:135239, (+-)-2-(4-(1,3-Dihydro-1-oxo-2-isoindolyl)buttersaeure, HMS1398H06, BCP04485, Tox21_113871, 4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethylbenzeneacetic acid, AC-672, MFCD00572250, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl) alpha- ethylbenzeneacetic acid, AKOS015917718, Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-.alpha.-ethyl-, API0004904, DB12545, KS-5220, RL04418, ( inverted exclamation markA)-Indobufen, NCGC00253758-01, AK608649, AN-15662, BC202691, SC-16259, CAS-63610-08-2, LS-174617, FT-0616451, D07141, K 2930, 2-[p-(1-Oxo-2-isoindolinyl)phenyl]butyric Acid, 610I082, I14-8971, J-521529, (+/-)-2-[p-(1-oxo-2-isoindolinyl)phenyl]butyric acid, 1-Oxo-2-[p-[(|A-ethyl)carboxymethyl]phenyl]isoindoline, 4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-|A-ethylbenzeneacetic Acid, indobufen, (+-)-isomer, UNII-6T9949G4LZ, 6T9949G4LZ, AR-1J2363, C18-H17-N-O3, CID107641, C020371, ( -)-2-(4-(1-Oxo-2-isoindolinyl)phenyl)buttersaeure, (+-)-2-[p-(1-oxo-2-isoindolinyl)phenyl]butyric acid, ( -)-2-(4-(1,3-Dihydro-1-oxo-2-isoindolyl)buttersaeure, 4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)alpha-ethylbenzeneacetic acid, Benzeneaceticacid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-a-ethyl-, 3820-71-1,

Complexity	428
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	295.121g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	295.338g/mol
Monoisotopic Mass	295.121g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	57.6A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	3.1

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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