3-(1H-1,3-benzodiazol-2-yl)-2-cyclopropyl-2-methylpropanoic acid

• ChemBase ID: 279975
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(nc2c([nH]1)cccc2)CC(C1CC1)(C(=O)O)C
• Canonical SMILES: OC(=O)C(C1CC1)(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C14H16N2O2/c1-14(13(17)18,9-6-7-9)8-12-15-10-4-2-3-5-11(10)16-12/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: ZNQVCTBFPDXIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-2-cyclopropyl-2-methylpropanoic acid
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-2-cyclopropyl-2-methylpropanoic acid
• Synonyms: 3-(1H-benzimidazol-2-yl)-2-cyclopropyl-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD08445143
• PubChem SID: 164335885
• PubChem CID: 16228560

CALCULATED PROPERTIES

• Acid pKa: 4.3877587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3294739
• LogD (pH = 7.4): -0.21492855
• Log P: 1.4920254
• Molar Refractivity: 66.7254 cm^3
• Polarizability: 27.31372 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%