AG000OB1

1256633-38-1 | Benzoic acid, 5-fluoro-2-[4-(phenylmethyl)-1-piperazinyl]-

AG000OB1

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CAS Number	1256633-38-1
Catalog Number	AG000OB1(AGN-PC-0WA53E)
Chemical Name	Benzoic acid, 5-fluoro-2-[4-(phenylmethyl)-1-piperazinyl]-
IUPAC Name	2-(4-benzylpiperazin-1-yl)-5-fluorobenzoic acid
InChI	InChI=1S/C18H19FN2O2/c19-15-6-7-17(16(12-15)18(22)23)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
InChI Key	ULOYDKUTNHOZGG-UHFFFAOYSA-N
MDL Number	MFCD18070991
Molecular Formula	C18H19FN2O2
Molecular Weight	314.3541
SMILES	OC(=O)C1=CC(F)=CC=C1N1CCN(CC2=CC=CC=C2)CC1
Synonyms	2-(4-Benzylpiperazino)-5-fluorobenzoic acid, 1256633-38-1, 2-(4-Benzylpiperazino)-5-fluorobenzoicAcid, KS-00000CMP, 5222AJ, MFCD18070991, ZINC71670644, AKOS024256082, TRA0091230, AS-32515, SY011016, AB0060492, DB-020118, TC-306810, FT-0734318, MFCD18070991 (97+%), Benzoic acid, 5-fluoro-2-[4-(phenylmethyl)-1-piperazinyl]-, C18H19FN2O2, Z-4105, 6693-08-9,

Complexity	393
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	314.143g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	314.36g/mol
Monoisotopic Mass	314.143g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	43.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H320-H335
Packing Group
Precautionary statements	P264-P270-P301+P312-P330
UN Code

Certificate of Analysis

Lot Number