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

• ChemBase ID: 244704
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(c(nc2c1cccc2)C1CCCCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(nc2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C15H18N2O2/c18-14(19)10-17-13-9-5-4-8-12(13)16-15(17)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19)
• InChIKey: BNSIJHUQNGRVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclohexyl-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: (2-cyclohexyl-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: 2-(2-cyclohexyl-1H-1,3-benzodiazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09192224
• PubChem SID: 164300614
• PubChem CID: 13415805

CALCULATED PROPERTIES

• Acid pKa: 4.2309036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7386924
• LogD (pH = 7.4): 0.44286507
• Log P: 1.823729
• Molar Refractivity: 71.5927 cm^3
• Polarizability: 29.075943 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.353

Product Information

• Purity: 95%