3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 17116
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C12H14N2O2/c1-7-5-9-10(6-8(7)2)14-11(13-9)3-4-12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: KWHVMRSTWKAEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 173737-04-7
• MDL Number: MFCD07186395
• PubChem SID: 160980423
• PubChem CID: 3159606

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.33998352
• Log P: 0.9129317
• Molar Refractivity: 60.3849 cm^3
• Polarizability: 24.199272 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.5549088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8679773

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false