3-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 25068
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C12H14N2O2/c1-7-3-4-9-12(8(7)2)14-10(13-9)5-6-11(15)16/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: OIBSOTVYJCHRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)propanoic acid; 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)propanoic acid; 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(6,7-dimethyl-1H-benzimidazol-2-yl)propanoic acid; 3-(6,7-Dimethyl-1H-benzo[d]imidazol-2-yl)-propanoic acid; 3-(4,5-Dimethyl-1H-benzimidazol-2-yl)-propanoic acid

Database IDs

• CAS Number: 915921-19-6
• MDL Number: MFCD08691443; MFCD09701669
• PubChem SID: 160988375
• PubChem CID: 28063315

CALCULATED PROPERTIES

• Acid pKa: 4.575756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8234836
• LogD (pH = 7.4): -0.28245047
• Log P: 0.8595964
• Molar Refractivity: 60.3849 cm^3
• Polarizability: 24.200445 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false