N-butyl-1H-imidazole-1-carboxamide

• ChemBase ID: 280945
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(C(=O)NCCCC)cncc1
• Canonical SMILES: CCCCNC(=O)n1cncc1
• InChI: InChI=1S/C8H13N3O/c1-2-3-4-10-8(12)11-6-5-9-7-11/h5-7H,2-4H2,1H3,(H,10,12)
• InChIKey: OVVHGEJWGKGBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-butylimidazole-1-carboxamide
• Synonyms: N-butyl-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099683
• PubChem SID: 180666476
• PubChem CID: 12394419

CALCULATED PROPERTIES

• Acid pKa: 15.323411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38803658
• LogD (pH = 7.4): 0.38860717
• Log P: 0.38861445
• Molar Refractivity: 45.7301 cm^3
• Polarizability: 17.546583 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.044

Product Information

• Purity: 95%