N-cyclopentyl-1H-imidazole-1-carboxamide

• ChemBase ID: 254469
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: n1(C(=O)NC2CCCC2)cncc1
• Canonical SMILES: O=C(n1cncc1)NC1CCCC1
• InChI: InChI=1S/C9H13N3O/c13-9(12-6-5-10-7-12)11-8-3-1-2-4-8/h5-8H,1-4H2,(H,11,13)
• InChIKey: VBPKISAUQDAIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-cyclopentylimidazole-1-carboxamide
• Synonyms: N-cyclopentyl-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099393
• PubChem SID: 164310379
• PubChem CID: 39869463

CALCULATED PROPERTIES

• Acid pKa: 15.425593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41883948
• LogD (pH = 7.4): 0.41941002
• Log P: 0.4194173
• Molar Refractivity: 48.2697 cm^3
• Polarizability: 18.662287 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): -0.071

Product Information

• Purity: 95%