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

• ChemBase ID: 14858
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c([nH]c2c1cc(cc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C11H12N2O2/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: YYJSUIBVPUFHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(5-Methyl-1H-benzoimidazol-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD01362029
• PubChem SID: 160978165
• PubChem CID: 244034

CALCULATED PROPERTIES

• Acid pKa: 4.469316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37963217
• LogD (pH = 7.4): -0.95590925
• Log P: 0.4539666
• Molar Refractivity: 55.3437 cm^3
• Polarizability: 22.436302 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