5-(1H-imidazol-1-ylmethyl)furan-2-carboxylic acid

• ChemBase ID: 307681
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(oc(cc1)Cn1cncc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)
• InChIKey: NNJVURHBCVIUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-(1H-imidazol-1-ylmethyl)-2-furoic acid

Database IDs

• CAS Number: 876709-30-7
• MDL Number: MFCD06803264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40142345
• LogD (pH = 7.4): -1.1240852
• Log P: -0.3820145
• Molar Refractivity: 48.0467 cm^3
• Polarizability: 17.799322 Å^3
• Polar Surface Area: 68.26 Å^2