2-cyclopropyl-1H-imidazole-4-carboxamide

• ChemBase ID: 237515
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c1(nc([nH]c1)C1CC1)C(=O)N
• Canonical SMILES: NC(=O)c1c[nH]c(n1)C1CC1
• InChI: InChI=1S/C7H9N3O/c8-6(11)5-3-9-7(10-5)4-1-2-4/h3-4H,1-2H2,(H2,8,11)(H,9,10)
• InChIKey: ZIJDZTAYMWKMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-1H-imidazole-4-carboxamide
• Synonyms: 2-cyclopropyl-1H-imidazole-4-carboxamide

Database IDs

• MDL Number: MFCD22369969
• PubChem SID: 164293425
• PubChem CID: 71755948

CALCULATED PROPERTIES

• Acid pKa: 10.217193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.019850813
• LogD (pH = 7.4): -0.0066885226
• Log P: -0.005872634
• Molar Refractivity: 39.5591 cm^3
• Polarizability: 14.749432 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%