AG005PTL

72702-95-5 | 1-Phthalazineaceticacid, 3-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-4-oxo-

AG005PTL

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CAS Number	72702-95-5
Catalog Number	AG005PTL(AGN-PC-0JK76W)
Chemical Name	1-Phthalazineaceticacid, 3-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-4-oxo-
IUPAC Name	2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
InChI	InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
InChI Key	LKBFFDOJUKLQNY-UHFFFAOYSA-N
MDL Number	MFCD00204117
Molecular Formula	C17H12BrFN2O3
Molecular Weight	391.1912
SMILES	O=C1C2=C(C(CC(O)=O)=NN1CC3=CC=C(C=C3F)Br)C=CC=C2
UNII	2CV0A5G64E
Synonyms	3-(4-bromo-2-fluorobenzyl)-3,4-dihydro-4-oxo-3H-phthalazin-1-ylacetic acid, ICI 128436, ICI-128436, ponalrestat, Statil, PONALRESTAT, statil, 72702-95-5, Ponalrestatum [Latin], UNII-2CV0A5G64E, ICI-128436, ICI 128,436, C17H12BrFN2O3, CHEMBL7679, 2CV0A5G64E, 2-(3-(4-bromo-2-fluorobenzyl)-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid, NCGC00024824-01, 3-(4-Bromo-2-fluorobenzyl)-3,4-dihydro-4-oxo-1-phthalazineacetic acid, 1-Phthalazineaceticacid, 3-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-4-oxo-, Ponalrestatum, 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid, 1-Phthalazineacetic acid, 3-((4-bromo-2-fluorophenyl)methyl)-3,4-dihydro-4-oxo-, Prodiax, Ponalrestat [USAN:BAN:INN], Ponalrestat [USAN:INN:BAN], Ponalrestat (statil), ICI 128436, Spectrum_001483, Tocris-0847, SpecPlus_000843, AC1L1JZW, Spectrum2_001467, Spectrum3_001048, Spectrum4_001188, Ponalrestat (USAN/INN), DSSTox_CID_25665, DSSTox_RID_81041, DSSTox_GSID_45665, SCHEMBL49154, BSPBio_002576, KBioGR_001855, KBioSS_001963, MLS006010794, DivK1c_006939, SPBio_001393, AC1Q260G, DTXSID1045665, CHEBI:93199, CTK2H8423, KBio1_001883, KBio2_001963, KBio2_004531, KBio2_007099, KBio3_001796, AOB2920, LKBFFDOJUKLQNY-UHFFFAOYSA-N, Bio1_000383, Bio1_000872, Bio1_001361, HMS3266J22, ZINC538211, 3-(4-bromo-2-fluorobenzyl)-4-oxo-3h-phthalazin-1-ylacetic acid, BCP13896, Tox21_110930, BDBM50009777, CCG-39192, MFCD00204117, MK-538, [3-(4-BROMO-2-FLUOROBENZYL)-4-OXO-3H-PHTHALAZIN-1-YL]ACETIC ACID, 3-(4-bromo-2-fluorobenzyl)-3,4-dihydro-4-oxo-3H-phthalazin-1-ylacetic acid, AKOS026750310, API0003895, NCGC00024824-02, AS-35325, SMR004701478, CAS-72702-95-5, LS-176986, D03806, SR-01000597455, SR-01000597455-1, BRD-K68332390-001-02-5, BRD-K68332390-001-03-3, 2-(2-fluoro-4-bromobenzyl)-1,2-dihydro-1-oxophthalazin-4-ylacetic acid, (ponalrestat)[3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid, [3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid, [3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid(ponalrestat), [3-(4-BROMO-2-FLUOROBENZYL)-4-OXO-3H-PHTHALAZIN-1-YL]ACETIC ACID (STATIL), 2-{3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-3,4-dihydrophthalazin-1-yl}acetic acid, ISIS-5GLT2rx, D00HSO, D0U9TM, CID5278, C17-H12-Br-F-N2-O3, AR-1E6762, C042829, 75420-34-7,

Complexity	542
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	390.002g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	391.196g/mol
Monoisotopic Mass	390.002g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	70A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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