1-[1-hydroxy-2-(pyridin-3-yl)-1H-1,3-benzodiazol-6-yl]ethan-1-one

• ChemBase ID: 58655
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1(ccc2c(c1)n(c(n2)c1cccnc1)O)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)n(O)c(n2)c1cccnc1
• InChI: InChI=1S/C14H11N3O2/c1-9(18)10-4-5-12-13(7-10)17(19)14(16-12)11-3-2-6-15-8-11/h2-8,19H,1H3
• InChIKey: XVLQWHOLCBBNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-hydroxy-2-(pyridin-3-yl)-1H-1,3-benzodiazol-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-hydroxy-2-(pyridin-3-yl)-1,3-benzodiazol-5-yl]ethanone
• Synonyms: 1-(1-Hydroxy-2-pyridin-3-yl-1H-benzimidazol-6-yl)-ethanone

Database IDs

• MDL Number: MFCD16618422
• PubChem SID: 162063418
• PubChem CID: 49817088

CALCULATED PROPERTIES

• Acid pKa: 9.670859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9388953
• LogD (pH = 7.4): 0.9484419
• Log P: 0.9519443
• Molar Refractivity: 81.4913 cm^3
• Polarizability: 28.376848 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false