2-(5-chloro-1H-1,3-benzodiazol-2-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 246826
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)C1C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCC1c1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C14H15ClN2O2/c15-8-5-6-11-12(7-8)17-13(16-11)9-3-1-2-4-10(9)14(18)19/h5-7,9-10H,1-4H2,(H,16,17)(H,18,19)
• InChIKey: JJVOPJNIGSYPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD10688818
• PubChem SID: 164302736
• PubChem CID: 43114626

CALCULATED PROPERTIES

• Molar Refractivity: 71.6561 cm^3
• Polarizability: 29.187029 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.155158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9561447
• LogD (pH = 7.4): 0.35362414
• Log P: 2.213125

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%