1-(2-methylcyclohexyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 34980
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)C1C(C)CCCC1
• Canonical SMILES: CC1CCCCC1n1cnc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C15H18N2O2/c1-10-4-2-3-5-13(10)17-9-16-12-8-11(15(18)19)6-7-14(12)17/h6-10,13H,2-5H2,1H3,(H,18,19)
• InChIKey: CQDSMHFDHHLAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylcyclohexyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(2-methylcyclohexyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(2-Methylcyclohexyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03830186
• PubChem SID: 160998287
• PubChem CID: 3557801

CALCULATED PROPERTIES

• Acid pKa: 2.3250062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0236838
• LogD (pH = 7.4): 0.68852895
• Log P: 2.176261
• Molar Refractivity: 72.6072 cm^3
• Polarizability: 29.053217 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false