3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

• ChemBase ID: 12803
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1ccc2c(c1)c(nn(c2=O)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C10H8N2O3/c1-12-9(13)7-5-3-2-4-6(7)8(11-12)10(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: ZUEDIBGIVDXMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 3-methyl-4-oxophthalazine-1-carboxylic acid
• Synonyms: 3-Methyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid; 3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

Database IDs

• CAS Number: 16015-47-7
• MDL Number: MFCD02712615
• PubChem SID: 160976110
• PubChem CID: 704992

CALCULATED PROPERTIES

• Acid pKa: 2.4409454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9145037
• LogD (pH = 7.4): -2.4953103
• Log P: 1.0183043
• Molar Refractivity: 52.6879 cm^3
• Polarizability: 19.255299 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Partition Coefficient: 1.009
• Hydrophobicity(logP): 0.687

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%