4-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid

• ChemBase ID: 31751
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: n1c(n(c2c1cc(cc2)Cl)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nc2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C12H13ClN2O2/c1-15-10-6-5-8(13)7-9(10)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,16,17)
• InChIKey: LKRNBBIFVGBJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5-chloro-1-methyl-1,3-benzodiazol-2-yl)butanoic acid
• Synonyms: 4-(5-Chloro-1-methyl-1H-benzoimidazol-2-yl)-butyric acid

Database IDs

• MDL Number: MFCD09836281
• PubChem SID: 160995058
• PubChem CID: 25917109

CALCULATED PROPERTIES

• Acid pKa: 4.158529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1161997
• LogD (pH = 7.4): -0.50017214
• Log P: 1.3902571
• Molar Refractivity: 64.605 cm^3
• Polarizability: 26.15553 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false