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

• ChemBase ID: 13873
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: n1(c2c(nc1Cc1ccccc1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(Cc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C17H16N2O2/c20-17(21)10-11-19-15-9-5-4-8-14(15)18-16(19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
• InChIKey: OHIXXNSKBKYWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzyl-1H-1,3-benzodiazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-benzyl-1,3-benzodiazol-1-yl)propanoic acid
• Synonyms: 3-(2-benzyl-1H-benzo[d]imidazol-1-yl)propanoic acid; 3-(2-Benzyl-benzoimidazol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD00681373
• PubChem SID: 160977180
• PubChem CID: 1098330

CALCULATED PROPERTIES

• Acid pKa: 4.4532385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8316851
• LogD (pH = 7.4): 0.44058236
• Log P: 1.9226091
• Molar Refractivity: 79.8118 cm^3
• Polarizability: 32.04614 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false