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

• ChemBase ID: 77423
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: n1c(c2ccccc2c(=O)n1C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C13H13N3O4/c1-16-13(19)9-6-4-3-5-8(9)11(15-16)12(18)14-7-10(17)20-2/h3-6H,7H2,1-2H3,(H,14,18)
• InChIKey: VUPJEYLSBCXIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)formamido]acetate
• IUPAC Traditional name: methyl 2-[(3-methyl-4-oxophthalazin-1-yl)formamido]acetate
• Synonyms: Methyl [(3,4-dihydro-3-methyl-4-oxophthalazin-1-yl)carbonylamino]acetate

Database IDs

• MDL Number: MFCD09998347
• PubChem SID: 162042296
• PubChem CID: 18159165

CALCULATED PROPERTIES

• Acid pKa: 11.570464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05891479
• LogD (pH = 7.4): 0.058889143
• Log P: 0.058915127
• Molar Refractivity: 70.2605 cm^3
• Polarizability: 26.268677 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant