1,4-dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid

• ChemBase ID: 114867
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c12c(c(=O)[nH][nH]c1=O)ccc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O
• InChI: InChI=1S/C9H6N2O4/c12-7-5-2-1-4(9(14)15)3-6(5)8(13)11-10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)
• InChIKey: FXXJJBDOKNNGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid
• IUPAC Traditional name: 1,4-dioxo-2,3-dihydrophthalazine-6-carboxylic acid
• Synonyms: 1,4-Dioxo-1,2,3,4-tetrahydro-phthalazine-6-carboxylic acid; 1,4-dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid

Database IDs

• CAS Number: 42972-13-4
• MDL Number: MFCD06371360
• PubChem SID: 162100378
• PubChem CID: 309056

CALCULATED PROPERTIES

• Acid pKa: 3.5433373
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1770253
• LogD (pH = 7.4): -3.5890365
• Log P: -0.22705173
• Molar Refractivity: 49.871 cm^3
• Polarizability: 17.795807 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Partition Coefficient: 0.262
• Hydrophobicity(logP): 0.501

Product Information

• Purity: 95%; 95+%