methyl 2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)acetate

• ChemBase ID: 231164
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O4/c1-17-9(14)6-13-11(16)8-5-3-2-4-7(8)10(15)12-13/h2-5H,6H2,1H3,(H,12,15)
• InChIKey: UNPNGLFUAVXGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
• Synonyms: (1,4-Dioxo-3,4-dihydro-1H-phthalazin-2-yl)-acetic acid methyl ester

Database IDs

• MDL Number: MFCD03956405
• PubChem SID: 164287074
• PubChem CID: 3856227

CALCULATED PROPERTIES

• Acid pKa: 13.7360735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.037081208
• LogD (pH = 7.4): -0.037081383
• Log P: -0.037081204
• Molar Refractivity: 58.3652 cm^3
• Polarizability: 21.681835 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%