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

• ChemBase ID: 11225
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c(nc2c1cccc2)C)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)n1c(C)nc2c1cccc2
• InChI: InChI=1S/C13H14N2O3/c1-9-14-10-5-2-3-6-11(10)15(9)12(16)7-4-8-13(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,17,18)
• InChIKey: BWINMESZIVCYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1H-1,3-benzodiazol-1-yl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(2-methyl-1,3-benzodiazol-1-yl)-5-oxopentanoic acid
• Synonyms: 5-(2-Methyl-benzoimidazol-1-yl)-5-oxo-pentanoic acid

Database IDs

• CAS Number: 402944-82-5
• MDL Number: MFCD01116392
• PubChem SID: 160974532
• PubChem CID: 794483

CALCULATED PROPERTIES

• Acid pKa: 4.189043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37045127
• LogD (pH = 7.4): -2.0779977
• Log P: 0.8434588
• Molar Refractivity: 64.1738 cm^3
• Polarizability: 26.183908 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false