4-(benzylamino)-3-nitrobenzoic acid

• ChemBase ID: 49892
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCc1ccccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NCc1ccccc1)C(=O)O
• InChI: InChI=1S/C14H12N2O4/c17-14(18)11-6-7-12(13(8-11)16(19)20)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H,17,18)
• InChIKey: MBWBPKFWJZKZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylamino)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(benzylamino)-3-nitrobenzoic acid
• Synonyms: 4-(Benzylamino)-3-nitrobenzoic acid; 4-Benzylamino-3-nitro-benzoic acid

Database IDs

• CAS Number: 68502-37-4
• MDL Number: MFCD01156575
• PubChem SID: 162054655
• PubChem CID: 3843785

CALCULATED PROPERTIES

• Acid pKa: 4.3533416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2432728
• LogD (pH = 7.4): 0.4945395
• Log P: 3.418064
• Molar Refractivity: 75.4453 cm^3
• Polarizability: 27.122984 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.557

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%