4-[(furan-2-ylmethyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 49684
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCc1occc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NCc1ccco1)C(=O)O
• InChI: InChI=1S/C12H10N2O5/c15-12(16)8-3-4-10(11(6-8)14(17)18)13-7-9-2-1-5-19-9/h1-6,13H,7H2,(H,15,16)
• InChIKey: HKNOSSGRHQYZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-[(2-Furylmethyl)amino]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD03982620
• PubChem SID: 162054447
• PubChem CID: 5061650

CALCULATED PROPERTIES

• Acid pKa: 4.3507442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3011053
• LogD (pH = 7.4): -0.4471643
• Log P: 2.4783108
• Molar Refractivity: 67.8362 cm^3
• Polarizability: 24.096958 Å^3
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false