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

• ChemBase ID: 25064
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1(c(nc2c1cccc2)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C11H12N2O2/c1-7(11(14)15)13-8(2)12-9-5-3-4-6-10(9)13/h3-7H,1-2H3,(H,14,15)
• InChIKey: MZCOUPNAPANBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(2-methyl-1,3-benzodiazol-1-yl)propanoic acid
• Synonyms: 2-(2-methyl-1H-benzimidazol-1-yl)propanoic acid; 2-(2-Methyl-1H-benzo[d]imidazol-1-yl)-propanoic acid

Database IDs

• CAS Number: 753489-92-8
• MDL Number: MFCD03161170
• PubChem SID: 160988371
• PubChem CID: 5236849

CALCULATED PROPERTIES

• Acid pKa: 4.089293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08049754
• LogD (pH = 7.4): -1.0385609
• Log P: 0.14154275
• Molar Refractivity: 54.8844 cm^3
• Polarizability: 22.435776 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false