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

• ChemBase ID: 120991
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1n(c(=O)c2c(c1CC(=O)OC)cccc2)C
• Canonical SMILES: COC(=O)Cc1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c1-14-12(16)9-6-4-3-5-8(9)10(13-14)7-11(15)17-2/h3-6H,7H2,1-2H3
• InChIKey: HBXFGXAAZKEREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215344
• PubChem CID: 25604288

CALCULATED PROPERTIES

• Acid pKa: 18.637259
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0968326
• LogD (pH = 7.4): 1.0968326
• Log P: 1.0968326
• Molar Refractivity: 62.0062 cm^3
• Polarizability: 23.157885 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true