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

• ChemBase ID: 120289
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)OC)C(C)C
• Canonical SMILES: COC(=O)Cc1nn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C14H16N2O3/c1-9(2)16-14(18)11-7-5-4-6-10(11)12(15-16)8-13(17)19-3/h4-7,9H,8H2,1-3H3
• InChIKey: FTWSOKFPLTVJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214642
• PubChem CID: 71308011

CALCULATED PROPERTIES

• Acid pKa: 18.635
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8702157
• LogD (pH = 7.4): 1.8702157
• Log P: 1.8702157
• Molar Refractivity: 71.1736 cm^3
• Polarizability: 26.823486 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds