3-(7-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 31976
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1c(n(c2c1cccc2Cl)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C11H11ClN2O2/c1-14-9(5-6-10(15)16)13-8-4-2-3-7(12)11(8)14/h2-4H,5-6H2,1H3,(H,15,16)
• InChIKey: LMGDISFVMJXNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(7-chloro-1-methyl-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(7-Chloro-1-methyl-1H-benzoimidazol-2-yl)-propionic acid; 3-(7-chloro-1-methyl-1H-benzo[d]imidazol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD11053214
• PubChem SID: 160995283
• PubChem CID: 30533098

CALCULATED PROPERTIES

• Acid pKa: 4.083289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5961604
• LogD (pH = 7.4): -0.98067147
• Log P: 0.8500006
• Molar Refractivity: 60.004 cm^3
• Polarizability: 24.337868 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