N-cyclopropyl-1H-imidazole-1-carboxamide

• ChemBase ID: 264226
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: n1(C(=O)NC2CC2)cncc1
• Canonical SMILES: O=C(n1cncc1)NC1CC1
• InChI: InChI=1S/C7H9N3O/c11-7(9-6-1-2-6)10-4-3-8-5-10/h3-6H,1-2H2,(H,9,11)
• InChIKey: LTAYWLLTFNNMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-cyclopropylimidazole-1-carboxamide
• Synonyms: N-cyclopropyl-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099699
• PubChem SID: 164320136
• PubChem CID: 39871204

CALCULATED PROPERTIES

• Acid pKa: 15.425566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4702978
• LogD (pH = 7.4): -0.4697273
• Log P: -0.46972004
• Molar Refractivity: 39.0677 cm^3
• Polarizability: 14.998301 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.959

Product Information

• Purity: 95%