N-(butan-2-yl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280958
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(C(=O)NC(CC)C)cncc1
• Canonical SMILES: CCC(NC(=O)n1cncc1)C
• InChI: InChI=1S/C8H13N3O/c1-3-7(2)10-8(12)11-5-4-9-6-11/h4-7H,3H2,1-2H3,(H,10,12)
• InChIKey: GOFWVPSSZBHFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(sec-butyl)imidazole-1-carboxamide
• Synonyms: N-(sec-butyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099698
• PubChem SID: 180666489
• PubChem CID: 43145400

CALCULATED PROPERTIES

• Acid pKa: 15.4296055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36004302
• LogD (pH = 7.4): 0.36061352
• Log P: 0.3606208
• Molar Refractivity: 45.5479 cm^3
• Polarizability: 17.546581 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.176

Product Information

• Purity: 95%