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

• ChemBase ID: 31752
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: n1c(n(c2c1cc(cc2)Cl)C)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCc1nc2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C13H15ClN2O2/c1-16-11-7-6-9(14)8-10(11)15-12(16)4-2-3-5-13(17)18/h6-8H,2-5H2,1H3,(H,17,18)
• InChIKey: YKGSLMYIUJNXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)pentanoic acid
• IUPAC Traditional name: 5-(5-chloro-1-methyl-1,3-benzodiazol-2-yl)pentanoic acid
• Synonyms: 5-(5-Chloro-1-methyl-1H-benzoimidazol-2-yl)-pentanoic acid; 5-(5-chloro-1-methyl-1H-benzo[d]imidazol-2-yl)pentanoic acid

Database IDs

• MDL Number: MFCD09836280
• PubChem SID: 160995059
• PubChem CID: 25917111

CALCULATED PROPERTIES

• Acid pKa: 4.2997036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4696419
• LogD (pH = 7.4): 0.14329785
• Log P: 1.561512
• Molar Refractivity: 69.206 cm^3
• Polarizability: 27.915604 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false