N-(1-methoxypropan-2-yl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280953
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1(C(=O)NC(COC)C)cncc1
• Canonical SMILES: COCC(NC(=O)n1cncc1)C
• InChI: InChI=1S/C8H13N3O2/c1-7(5-13-2)10-8(12)11-4-3-9-6-11/h3-4,6-7H,5H2,1-2H3,(H,10,12)
• InChIKey: CCSNDQVXUNUVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxypropan-2-yl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(1-methoxypropan-2-yl)imidazole-1-carboxamide
• Synonyms: N-(2-methoxy-1-methylethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099692
• PubChem SID: 180666484
• PubChem CID: 43145402

CALCULATED PROPERTIES

• Acid pKa: 15.3972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56626284
• LogD (pH = 7.4): -0.5656923
• Log P: -0.56568503
• Molar Refractivity: 47.3188 cm^3
• Polarizability: 18.274513 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.853

Product Information

• Purity: 95%