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

• ChemBase ID: 16065
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(nc2c(n1C)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C11H12N2O2/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: WIKFGRIKIICZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24786-75-2
• MDL Number: MFCD00178956
• PubChem SID: 160979372
• PubChem CID: 3151732

CALCULATED PROPERTIES

• Acid pKa: 4.4035153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.246978
• LogD (pH = 7.4): -1.3456547
• Log P: 0.43624523
• Molar Refractivity: 55.1992 cm^3
• Polarizability: 22.434986 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false