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

• ChemBase ID: 17270
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c12c(ccc(c1)CCC(=O)O)[nH]c(n2)C
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C11H12N2O2/c1-7-12-9-4-2-8(3-5-11(14)15)6-10(9)13-7/h2,4,6H,3,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: CGKMLHSGIAKKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06751861
• PubChem SID: 160980577
• PubChem CID: 3159717

CALCULATED PROPERTIES

• Acid pKa: 4.4787216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.02502445
• LogD (pH = 7.4): -1.0609698
• Log P: 0.017342163
• Molar Refractivity: 55.3178 cm^3
• Polarizability: 22.434544 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