N-(cyclopropylmethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280946
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: n1(C(=O)NCC2CC2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCC1CC1
• InChI: InChI=1S/C8H11N3O/c12-8(10-5-7-1-2-7)11-4-3-9-6-11/h3-4,6-7H,1-2,5H2,(H,10,12)
• InChIKey: BBLLHMXAQAJBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)imidazole-1-carboxamide
• Synonyms: N-(cyclopropylmethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099684
• PubChem SID: 180666477
• PubChem CID: 39871172

CALCULATED PROPERTIES

• Acid pKa: 15.319532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15528516
• LogD (pH = 7.4): -0.15471458
• Log P: -0.1547073
• Molar Refractivity: 43.7985 cm^3
• Polarizability: 16.828926 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.57

Product Information

• Purity: 95%