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

• ChemBase ID: 228907
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1(n(c2c(n1)cccc2)c1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C16H14N2O2/c19-16(20)11-10-15-17-13-8-4-5-9-14(13)18(15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
• InChIKey: DTOHJQTXBPSUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03654998
• PubChem SID: 164284817
• PubChem CID: 5172073

CALCULATED PROPERTIES

• Acid pKa: 4.4235873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8283168
• LogD (pH = 7.4): 0.121285886
• Log P: 2.081848
• Molar Refractivity: 85.2961 cm^3
• Polarizability: 30.981089 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 3.005

Product Information

• Purity: 95%