N-(2-methylpropyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280965
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(C(=O)NCC(C)C)cncc1
• Canonical SMILES: CC(CNC(=O)n1cncc1)C
• InChI: InChI=1S/C8H13N3O/c1-7(2)5-10-8(12)11-4-3-9-6-11/h3-4,6-7H,5H2,1-2H3,(H,10,12)
• InChIKey: WJTQGNRVNGDPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)imidazole-1-carboxamide
• Synonyms: N-isobutyl-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099706
• PubChem SID: 180666496
• PubChem CID: 39871222

CALCULATED PROPERTIES

• Acid pKa: 15.319818
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30844074
• LogD (pH = 7.4): 0.3090113
• Log P: 0.3090186
• Molar Refractivity: 45.6007 cm^3
• Polarizability: 17.546583 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.086

Product Information

• Purity: 95%