1-(1H-1,3-benzodiazol-2-yl)-2-phenylcyclopropane-1-carboxylic acid

• ChemBase ID: 253187
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: C1(c2nc3c([nH]2)cccc3)(C(C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1c1ccccc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H14N2O2/c20-16(21)17(10-12(17)11-6-2-1-3-7-11)15-18-13-8-4-5-9-14(13)19-15/h1-9,12H,10H2,(H,18,19)(H,20,21)
• InChIKey: YCEPLRVNXFMJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-2-phenylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-2-phenylcyclopropane-1-carboxylic acid
• Synonyms: 1-(1H-benzimidazol-2-yl)-2-phenylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD08729244
• PubChem SID: 164309097
• PubChem CID: 16227682

CALCULATED PROPERTIES

• Acid pKa: 3.9393213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9421242
• LogD (pH = 7.4): 0.3796016
• Log P: 2.167372
• Molar Refractivity: 77.6702 cm^3
• Polarizability: 31.39198 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.739

Product Information

• Purity: 95%