2-(benzylamino)-5-nitrobenzoic acid

• ChemBase ID: 231365
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: [N+](=O)(c1cc(C(=O)O)c(NCc2ccccc2)cc1)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1NCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O4/c17-14(18)12-8-11(16(19)20)6-7-13(12)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H,17,18)
• InChIKey: YVJGCQAEHPDHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(benzylamino)-5-nitrobenzoic acid
• Synonyms: 2-Benzylamino-5-nitro-benzoic acid

Database IDs

• MDL Number: MFCD01788145
• PubChem SID: 164287275
• PubChem CID: 2942337

CALCULATED PROPERTIES

• Acid pKa: 4.1659946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.067144
• LogD (pH = 7.4): 0.3617606
• Log P: 3.418064
• Molar Refractivity: 75.4453 cm^3
• Polarizability: 27.122164 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.037

Product Information

• Purity: 95%