5-(aminomethyl)furan-2-carboxylic acid

• ChemBase ID: 16045
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: c1cc(oc1CN)C(=O)O
• Canonical SMILES: NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C6H7NO3/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,3,7H2,(H,8,9)
• InChIKey: FUHVYJBSPHDDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(aminomethyl)furan-2-carboxylic acid
• Synonyms: 5-(aminomethyl)-2-furoic acid; 5-Aminomethyl-furan-2-carboxylic acid

Database IDs

• CAS Number: 934-65-6
• MDL Number: MFCD04358393
• PubChem SID: 160979352
• PubChem CID: 3129797

CALCULATED PROPERTIES

• Acid pKa: 2.953647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5269709
• LogD (pH = 7.4): -2.5980692
• Log P: -2.5284503
• Molar Refractivity: 34.056 cm^3
• Polarizability: 12.981204 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false