4-{[(5-nitrofuran-2-yl)methyl]amino}benzoic acid

• ChemBase ID: 286454
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: c1([N+](=O)[O-])oc(cc1)CNc1ccc(C(=O)O)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)CNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H10N2O5/c15-12(16)8-1-3-9(4-2-8)13-7-10-5-6-11(19-10)14(17)18/h1-6,13H,7H2,(H,15,16)
• InChIKey: KEJMTVUKDIOHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5-nitrofuran-2-yl)methyl]amino}benzoic acid
• IUPAC Traditional name: 4-{[(5-nitrofuran-2-yl)methyl]amino}benzoic acid
• Synonyms: 4-{[(5-nitrofuran-2-yl)methyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD12714915
• PubChem SID: 180671985
• PubChem CID: 13197016

CALCULATED PROPERTIES

• Acid pKa: 4.721475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0709131
• LogD (pH = 7.4): -0.70635104
• Log P: 1.9176018
• Molar Refractivity: 67.0895 cm^3
• Polarizability: 24.107557 Å^3
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.097

Product Information

• Purity: 95%