methyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate

• ChemBase ID: 120821
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C11H10N2O3/c1-16-10(14)6-9-7-4-2-3-5-8(7)11(15)13-12-9/h2-5H,6H2,1H3,(H,13,15)
• InChIKey: IXLXNBZGLAHSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
• Synonyms: methyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate

Database IDs

• PubChem SID: 162215174
• PubChem CID: 778234

CALCULATED PROPERTIES

• Acid pKa: 11.049596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87315553
• LogD (pH = 7.4): 0.8730704
• Log P: 0.8731566
• Molar Refractivity: 57.1095 cm^3
• Polarizability: 21.328268 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true