methyl 3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylate

• ChemBase ID: 250901
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C11H10N2O3/c1-13-10(14)8-6-4-3-5-7(8)9(12-13)11(15)16-2/h3-6H,1-2H3
• InChIKey: JFNYSDRMWGVSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylate
• IUPAC Traditional name: methyl 3-methyl-4-oxophthalazine-1-carboxylate
• Synonyms: methyl 3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylate

Database IDs

• PubChem SID: 164306811
• PubChem CID: 2119877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3975317
• LogD (pH = 7.4): 1.3975317
• Log P: 1.3975317
• Molar Refractivity: 57.457 cm^3
• Polarizability: 21.321878 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.58

Product Information

• Purity: null%