2-(aminomethyl)-5-phenylfuran-3-carboxylic acid

• ChemBase ID: 14678
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c2ccccc2)cc(c(o1)CN)C(=O)O
• Canonical SMILES: NCc1oc(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H11NO3/c13-7-11-9(12(14)15)6-10(16-11)8-4-2-1-3-5-8/h1-6H,7,13H2,(H,14,15)
• InChIKey: WSCPCRGXYRNSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-5-phenylfuran-3-carboxylic acid
• IUPAC Traditional name: 2-(aminomethyl)-5-phenylfuran-3-carboxylic acid
• Synonyms: 2-Aminomethyl-5-phenyl-furan-3-carboxylic acid; 2-(Aminomethyl)-5-phenylfuran-3-carboxylic acid; 2-(Aminomethyl)-5-phenyl-3-furoic acid

Database IDs

• MDL Number: MFCD03768192
• PubChem SID: 160977985
• PubChem CID: 687980

CALCULATED PROPERTIES

• Acid pKa: 3.9890957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.877869
• LogD (pH = 7.4): -0.9473369
• Log P: -0.872848
• Molar Refractivity: 59.1922 cm^3
• Polarizability: 23.83762 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false