2-(2-hydroxyethyl)-7,8-dimethoxy-1,2-dihydrophthalazin-1-one

• ChemBase ID: 189901
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c12c(=O)n(ncc2ccc(c1OC)OC)CCO
• Canonical SMILES: OCCn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C12H14N2O4/c1-17-9-4-3-8-7-13-14(5-6-15)12(16)10(8)11(9)18-2/h3-4,7,15H,5-6H2,1-2H3
• InChIKey: MNGJZPSCICKTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-7,8-dimethoxy-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-7,8-dimethoxyphthalazin-1-one

Database IDs

• PubChem SID: 164245811
• PubChem CID: 904948

CALCULATED PROPERTIES

• Acid pKa: 15.505029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20812045
• LogD (pH = 7.4): 0.20812045
• Log P: 0.20812045
• Molar Refractivity: 66.2929 cm^3
• Polarizability: 24.40591 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds