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

• ChemBase ID: 16121
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(nn(c(=O)c2c1cccc2)CC)C(=O)O
• Canonical SMILES: CCn1nc(C(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O3/c1-2-13-10(14)8-6-4-3-5-7(8)9(12-13)11(15)16/h3-6H,2H2,1H3,(H,15,16)
• InChIKey: FFEQVFZHBLPYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 3-ethyl-4-oxophthalazine-1-carboxylic acid
• Synonyms: 3-Ethyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid

Database IDs

• CAS Number: 16015-48-8
• MDL Number: MFCD03965821
• PubChem SID: 160979428
• PubChem CID: 2388831

CALCULATED PROPERTIES

• Acid pKa: 2.5657442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4613602
• LogD (pH = 7.4): -2.1333506
• Log P: 1.3751123
• Molar Refractivity: 57.4365 cm^3
• Polarizability: 21.080381 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Partition Coefficient: 1.35
• Hydrophobicity(logP): 1.216

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%