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

• ChemBase ID: 231931
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C10H8N2O3/c1-15-10(14)8-6-4-2-3-5-7(6)9(13)12-11-8/h2-5H,1H3,(H,12,13)
• InChIKey: MKUYKCWVZJBMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-3,4-dihydrophthalazine-1-carboxylate
• IUPAC Traditional name: methyl 4-oxo-3H-phthalazine-1-carboxylate
• Synonyms: 4-Oxo-3,4-dihydro-phthalazine-1-carboxylic acid methyl ester; methyl 4-oxo-3,4-dihydrophthalazine-1-carboxylate

Database IDs

• CAS Number: 53960-10-4
• MDL Number: MFCD00814730
• PubChem SID: 164287841
• PubChem CID: 757032

CALCULATED PROPERTIES

• Acid pKa: 10.754112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1738535
• LogD (pH = 7.4): 1.1736854
• Log P: 1.1738557
• Molar Refractivity: 52.5603 cm^3
• Polarizability: 19.494905 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%; 98%