4-(7-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid

• ChemBase ID: 31977
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: n1c(n(c2c1cccc2Cl)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C12H13ClN2O2/c1-15-10(6-3-7-11(16)17)14-9-5-2-4-8(13)12(9)15/h2,4-5H,3,6-7H2,1H3,(H,16,17)
• InChIKey: KRNOTXBTUQDLMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(7-chloro-1-methyl-1,3-benzodiazol-2-yl)butanoic acid
• Synonyms: 4-(7-Chloro-1-methyl-1H-benzoimidazol-2-yl)-butyric acid; 4-(7-chloro-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD11053217
• PubChem SID: 160995284
• PubChem CID: 30533103

CALCULATED PROPERTIES

• Acid pKa: 4.1998267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1291901
• LogD (pH = 7.4): -0.47019863
• Log P: 1.3751878
• Molar Refractivity: 64.605 cm^3
• Polarizability: 26.174387 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