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

• ChemBase ID: 252436
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(C(=O)c2occc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)c1ccco1
• InChI: InChI=1S/C9H8N2O2/c1-11-5-4-10-9(11)8(12)7-3-2-6-13-7/h2-6H,1H3
• InChIKey: LTOLEXCOQNYRSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30148-29-9
• MDL Number: MFCD08444321
• PubChem SID: 164308346
• PubChem CID: 12325278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96603763
• LogD (pH = 7.4): 0.97547454
• Log P: 0.9755964
• Molar Refractivity: 46.3531 cm^3
• Polarizability: 17.461843 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 0.958

Product Information

• Purity: 95%