1-cyclohexyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 113409
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)C1CCCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2C1CCCCC1
• InChI: InChI=1S/C14H16N2O2/c17-14(18)10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,17,18)
• InChIKey: VDTQDVBTYFQIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-cyclohexyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-cyclohexyl-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03830162
• PubChem SID: 162098933
• PubChem CID: 513903

CALCULATED PROPERTIES

• Acid pKa: 2.3250306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6590917
• LogD (pH = 7.4): 0.3250624
• Log P: 1.8111117
• Molar Refractivity: 68.1356 cm^3
• Polarizability: 27.21017 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.371

Product Information

• Purity: 95+%