2-(furan-2-carbonyl)-1H-imidazole

• ChemBase ID: 113324
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: C(=O)(c1ncc[nH]1)c1occc1
• Canonical SMILES: O=C(c1ncc[nH]1)c1ccco1
• InChI: InChI=1S/C8H6N2O2/c11-7(6-2-1-5-12-6)8-9-3-4-10-8/h1-5H,(H,9,10)
• InChIKey: PMLIOWRFOHPJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-carbonyl)-1H-imidazole
• IUPAC Traditional name: 2-(furan-2-carbonyl)-1H-imidazole
• Synonyms: Furan-2-yl-(1H-imidazol-2-yl)-methanone

Database IDs

• CAS Number: 62457-95-8
• MDL Number: MFCD02669592
• PubChem SID: 162097836
• PubChem CID: 661320

CALCULATED PROPERTIES

• Acid pKa: 9.609668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7386012
• LogD (pH = 7.4): 0.7491781
• Log P: 0.75192034
• Molar Refractivity: 41.4564 cm^3
• Polarizability: 15.709489 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.444

Product Information

• Purity: 95+%