3-(2-cyclohexyl-1H-1,3-benzodiazol-1-yl)propanoic acid

• ChemBase ID: 13902
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(n(c2c(n1)cccc2)CCC(=O)O)C1CCCCC1
• Canonical SMILES: OC(=O)CCn1c(nc2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C16H20N2O2/c19-15(20)10-11-18-14-9-5-4-8-13(14)17-16(18)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,20)
• InChIKey: RLVPNSMMTGHJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-cyclohexyl-1H-1,3-benzodiazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-cyclohexyl-1,3-benzodiazol-1-yl)propanoic acid
• Synonyms: 3-(2-Cyclohexyl-benzoimidazol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD00697479
• PubChem SID: 160977209
• PubChem CID: 612560

CALCULATED PROPERTIES

• Acid pKa: 4.6105776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1584306
• LogD (pH = 7.4): 0.8512456
• Log P: 2.2087169
• Molar Refractivity: 76.2921 cm^3
• Polarizability: 30.919874 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false