3-(6-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 121172
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: c1(n(c2c(n1)ccc(c2)Cl)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(n1C)cc(cc2)Cl
• InChI: InChI=1S/C11H11ClN2O2/c1-14-9-6-7(12)2-3-8(9)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
• InChIKey: XPWJLVHVDASFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(6-chloro-1-methyl-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(6-chloro-1-methyl-1H-benzo[d]imidazol-2-yl)propanoic acid

Database IDs

• PubChem SID: 162215525
• PubChem CID: 10263623

CALCULATED PROPERTIES

• Acid pKa: 4.0578175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56371516
• LogD (pH = 7.4): -0.9912691
• Log P: 0.80415833
• Molar Refractivity: 60.004 cm^3
• Polarizability: 24.318508 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true