1-[2-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-4-methyl-1H-imidazol-5-yl]ethan-1-one

• ChemBase ID: 195471
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1(c(c(nc1c1cc2c(OCO2)cc1)C)C(=O)C)O
• Canonical SMILES: CC(=O)c1c(C)nc(n1O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12N2O4/c1-7-12(8(2)16)15(17)13(14-7)9-3-4-10-11(5-9)19-6-18-10/h3-5,17H,6H2,1-2H3
• InChIKey: OLRAEOMDHLXEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-4-methyl-1H-imidazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-5-methylimidazol-4-yl]ethanone

Database IDs

• PubChem SID: 164251381
• PubChem CID: 907161

CALCULATED PROPERTIES

• Acid pKa: 9.974639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43791664
• LogD (pH = 7.4): 0.43805468
• Log P: 0.43949327
• Molar Refractivity: 77.9284 cm^3
• Polarizability: 26.026875 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds