AG007HT7

1044598-91-5 | 4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid

AG007HT7

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CAS Number	1044598-91-5
Catalog Number	AG007HT7(AGN-PC-0WA981)
Chemical Name	4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid
IUPAC Name	4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
InChI	InChI=1S/C26H31ClN2O2/c1-26(2)12-11-24(19-3-7-22(27)8-4-19)21(17-26)18-28-13-15-29(16-14-28)23-9-5-20(6-10-23)25(30)31/h3-10H,11-18H2,1-2H3,(H,30,31)
InChI Key	JBZBOOYFIKNESP-UHFFFAOYSA-N
MDL Number	MFCD16251302
Molecular Formula	C26H31ClN2O2
Molecular Weight	438.9895
SMILES	ClC1=CC=C(C=C1)C2=C(CC(CC2)(C)C)CN3CCN(CC3)C4=CC=C(C(=O)O)C=C4
Synonyms	1044598-91-5, 4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid, CHEMBL3126114, 4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexenyl]methyl]-1-piperazinyl]benzoic acid, C26H31ClN2O2, 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)benzoic acid, 4-[4-[[2-(4-CHLOROPHENYL)-5,5-DIMETHYL-1-CYCLOHEXEN-1-YL]METHYL]-1-PIPERAZINYL]BENZOIC ACID, JBZBOOYFIKNESP-UHFFFAOYSA-N, 4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl)methyl)piperazin-1-yl)benzoic acid, SCHEMBL1567421, CTK8C0532, KS-00000QCX, DTXSID90648576, ANW-64847, BDBM50448457, MFCD16251302, ZINC65739331, AKOS016005295, DS-2506, MP-2003, SB18166, AK103381, AB0068681, AJ-115597, DB-059146, TC-153592, 4CH-011952, FT-0664870, ST24023155, Z3836, 4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)benzoic acid, 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid, 4-[4-[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexenylmethyl]piperazino]benzoic acid, 4-{4-[(4'-Chloro-4,4-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}benzoic acid, A 803467, 5-(4-CHLOROPHENYL)-N-(3,5-DIMETHOXYPHENYL)-2-FURANCARBOXAMIDE, 944261-79-4,

Complexity	652
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	438.207g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	438.996g/mol
Monoisotopic Mass	438.207g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	43.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

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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