N-(furan-2-ylmethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 256869
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1(C(=O)NCc2occc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCc1ccco1
• InChI: InChI=1S/C9H9N3O2/c13-9(12-4-3-10-7-12)11-6-8-2-1-5-14-8/h1-5,7H,6H2,(H,11,13)
• InChIKey: WXROFMGTYRKZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)imidazole-1-carboxamide
• Synonyms: N-(2-furylmethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099502
• PubChem SID: 164312779
• PubChem CID: 39869711

CALCULATED PROPERTIES

• Acid pKa: 15.081488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15114258
• LogD (pH = 7.4): -0.15057209
• Log P: -0.1505648
• Molar Refractivity: 48.86 cm^3
• Polarizability: 18.52118 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -0.599

Product Information

• Purity: 95%