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

• ChemBase ID: 57715
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c1-2-17-11(15)7-10-8-5-3-4-6-9(8)12(16)14-13-10/h3-6H,2,7H2,1H3,(H,14,16)
• InChIKey: XBIOFKSFKYRIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25947-13-1
• MDL Number: MFCD00024142
• PubChem SID: 162062478
• PubChem CID: 348622

CALCULATED PROPERTIES

• Acid pKa: 11.049595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2299616
• LogD (pH = 7.4): 1.2298783
• Log P: 1.2299646
• Molar Refractivity: 61.8581 cm^3
• Polarizability: 23.158115 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false