methyl 2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetate

• ChemBase ID: 123686
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C13H14N2O5/c1-18-9-5-4-8-6-14-15(7-10(16)19-2)13(17)11(8)12(9)20-3/h4-6H,7H2,1-3H3
• InChIKey: IRRFQOVGKSDKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetate
• Synonyms: methyl 2-(7,8-dimethoxy-1-oxophthalazin-2(1H)-yl)acetate

Database IDs

• PubChem SID: 162218039
• PubChem CID: 45490728

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.52209985
• LogD (pH = 7.4): 0.52209985
• Log P: 0.52209985
• Molar Refractivity: 70.8543 cm^3
• Polarizability: 26.436636 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds