4-[benzyl(methyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 48277
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: c1([N+](=O)[O-])c(N(Cc2ccccc2)C)ccc(c1)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1[N+](=O)[O-])C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C15H14N2O4/c1-16(10-11-5-3-2-4-6-11)13-8-7-12(15(18)19)9-14(13)17(20)21/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: WAWOVJXYAOQHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[benzyl(methyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[benzyl(methyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-[Benzyl(methyl)amino]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD02652944
• PubChem SID: 162053040
• PubChem CID: 12005633

CALCULATED PROPERTIES

• Acid pKa: 4.341749
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2177527
• LogD (pH = 7.4): 0.4711185
• Log P: 3.4033298
• Molar Refractivity: 79.6801 cm^3
• Polarizability: 28.955034 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false