AG009AJD

139481-28-0 | BENZOIC ACID, 2-[[(2'-CYANO[1,1'-BIPHENYL]-4-YL)METHYL]AMINO]-3-NITRO-METHYL ESTER

AG009AJD

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CAS Number	139481-28-0
Catalog Number	AG009AJD(AGN-PC-0NKJVB)
Chemical Name	BENZOIC ACID, 2-[[(2'-CYANO[1,1'-BIPHENYL]-4-YL)METHYL]AMINO]-3-NITRO-METHYL ESTER
EC Number	604-135-1
IUPAC Name	methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-nitrobenzoate
InChI	InChI=1S/C22H17N3O4/c1-29-22(26)19-7-4-8-20(25(27)28)21(19)24-14-15-9-11-16(12-10-15)18-6-3-2-5-17(18)13-23/h2-12,24H,14H2,1H3
InChI Key	ZIRAEAZVSCADHC-UHFFFAOYSA-N
MDL Number	MFCD09029084
Molecular Formula	C22H17N3O4
Molecular Weight	387.3881
SMILES	O=C(OC)C1=CC=CC([N+]([O-])=O)=C1NCC2=CC=C(C3=CC=CC=C3C#N)C=C2
Synonyms	139481-28-0, Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate, 2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic Acid Methyl Ester, AK109346, Methyl 2-[[(2'-Cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate, Methyl 2-((2'-cyanobiphenyl-4-yl)methylamino)-3-nitrobenzoate, benzoic acid, 2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-methyl ester, ZIRAEAZVSCADHC-UHFFFAOYSA-N, BEN131, SCHEMBL2598198, CTK8C5015, KS-00000FPM, DTXSID00576391, BCP12903, ANW-73763, CM0138, MFCD09029084, ZINC21983204, AKOS015912152, DS-4301, AC-26430, AJ-79166, 4-yl)methyl]amino]-3-nitro-,methyl ester, AX8115795, TC-162508, FT-0665374, ST24030884, Y6572, benzoic acid, 2-[[(2'-cyano[1,1'-biphenyl]-, I14-36599, methyl 2-<<2'-cyanobiphenyl-4-yl)methyl>amino>-3-nitrobenzoate, methyl 2-[[(2'-cyano-biphenyl-4-yl)methyl]amino]-3-nitro-benzoate, methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-nitrobenzoate, methyl 2-[N-(2'-cyanobiphenyl-4-yl)methylamino]-3-nitrobenzoate, methyl 2[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate, Methyl-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate, Methyl 2-{[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino}-3-nitrobenzoate, methyl,2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro benzoate, Benzoic acid, 2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-, methyl ester, Benzoic acid,2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-,methyl ester, Methyl-2-[[(2 inverted exclamation mark -cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate, Candesartan Nitro impurity, C22H17N3O4, CS-T-13960, methyl 2-{[(2'-cyanobiphenyl-4-yl)methyl]amino}-3-nitrobenzoate, Benzoicacid, 2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-methylester, MBN,

Complexity	617
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	387.122g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	387.395g/mol
Monoisotopic Mass	387.122g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	108A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5

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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