N-(4-hydroxycyclohexyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280941
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: n1(C(=O)NC2CCC(CC2)O)cncc1
• Canonical SMILES: OC1CCC(CC1)NC(=O)n1cncc1
• InChI: InChI=1S/C10H15N3O2/c14-9-3-1-8(2-4-9)12-10(15)13-6-5-11-7-13/h5-9,14H,1-4H2,(H,12,15)
• InChIKey: PYSOFTDMZNDJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxycyclohexyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(4-hydroxycyclohexyl)imidazole-1-carboxamide
• Synonyms: N-(4-hydroxycyclohexyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099679
• PubChem SID: 180666472
• PubChem CID: 39871160

CALCULATED PROPERTIES

• Acid pKa: 15.03186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.52331036
• LogD (pH = 7.4): -0.5227398
• Log P: -0.52273256
• Molar Refractivity: 54.5402 cm^3
• Polarizability: 21.150639 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.599

Product Information

• Purity: 95%