6,7-dimethoxy-1,2-dihydrophthalazin-1-one

• ChemBase ID: 289804
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: O=c1[nH]ncc2c1cc(OC)c(OC)c2
• Canonical SMILES: COc1cc2c(cc1OC)cn[nH]c2=O
• InChI: InChI=1S/C10H10N2O3/c1-14-8-3-6-5-11-12-10(13)7(6)4-9(8)15-2/h3-5H,1-2H3,(H,12,13)
• InChIKey: ULUPECZWKSBPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 6,7-dimethoxy-2H-phthalazin-1-one
• Synonyms: 6,7-Dimethoxyphthalazin-1(2H)-one

Database IDs

• CAS Number: 4821-88-9
• PubChem SID: 180675335
• PubChem CID: 12298545

CALCULATED PROPERTIES

• Acid pKa: 10.842065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67454463
• LogD (pH = 7.4): 0.67440736
• Log P: 0.6745464
• Molar Refractivity: 55.1039 cm^3
• Polarizability: 20.079762 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%