N-pentyl-1H-imidazole-1-carboxamide

• ChemBase ID: 280935
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1(C(=O)NCCCCC)cncc1
• Canonical SMILES: CCCCCNC(=O)n1cncc1
• InChI: InChI=1S/C9H15N3O/c1-2-3-4-5-11-9(13)12-7-6-10-8-12/h6-8H,2-5H2,1H3,(H,11,13)
• InChIKey: MOEGSHGOAYPMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-pentyl-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-pentylimidazole-1-carboxamide
• Synonyms: N-pentyl-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099674
• PubChem SID: 180666466
• PubChem CID: 39871142

CALCULATED PROPERTIES

• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.323409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83260524
• LogD (pH = 7.4): 0.83317584
• Log P: 0.8331831
• Molar Refractivity: 50.3311 cm^3
• Polarizability: 19.382475 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.573

Product Information

• Purity: 95%