2-(1H-1,3-benzodiazol-1-yl)-2-phenylacetic acid hydrochloride

• ChemBase ID: 272384
• Molecular Formular: C15H13ClN2O2
• Molecular Mass: 288.72892
• Monoisotopic Mass: 288.06655535
• SMILES: n1(cnc2c1cccc2)C(C(=O)O)c1ccccc1.Cl
• Canonical SMILES: OC(=O)C(n1cnc2c1cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C15H12N2O2.ClH/c18-15(19)14(11-6-2-1-3-7-11)17-10-16-12-8-4-5-9-13(12)17;/h1-10,14H,(H,18,19);1H
• InChIKey: QIYRJDLYQKUEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380671
• PubChem SID: 164328294
• PubChem CID: 50988780

CALCULATED PROPERTIES

• Acid pKa: 3.9076371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6067532
• LogD (pH = 7.4): 0.119172364
• Log P: 1.77377
• Molar Refractivity: 70.3077 cm^3
• Polarizability: 28.433807 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.305

Product Information

• Purity: 95%