2-(1-aminocyclohexyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 255503
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c1(nc([nH]c1)C1(N)CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nc([nH]c1)C1(N)CCCCC1
• InChI: InChI=1S/C10H15N3O2/c11-10(4-2-1-3-5-10)9-12-6-7(13-9)8(14)15/h6H,1-5,11H2,(H,12,13)(H,14,15)
• InChIKey: OOMFQOPPOSMFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclohexyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 2-(1-aminocyclohexyl)-1H-imidazole-4-carboxylic acid
• Synonyms: 2-(1-aminocyclohexyl)-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09971605
• PubChem SID: 164311413
• PubChem CID: 28819301

CALCULATED PROPERTIES

• Acid pKa: 1.0829206
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.146725
• LogD (pH = 7.4): -1.1711793
• Log P: -1.1416919
• Molar Refractivity: 54.7514 cm^3
• Polarizability: 21.356749 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.73

Product Information

• Purity: 95%