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

• ChemBase ID: 12939
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1ccc2c(c1)c(=O)[nH]nc2C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C9H6N2O3/c12-8-6-4-2-1-3-5(6)7(9(13)14)10-11-8/h1-4H,(H,11,12)(H,13,14)
• InChIKey: YHNOBCUFJJRVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3260-44-4
• MDL Number: MFCD00524727; MFCD01097575
• PubChem SID: 160976246
• PubChem CID: 776855

CALCULATED PROPERTIES

• Acid pKa: 2.3018458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2375724
• LogD (pH = 7.4): -2.723355
• Log P: 0.79462826
• Molar Refractivity: 47.7912 cm^3
• Polarizability: 17.433985 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Partition Coefficient: 0.977
• Hydrophobicity(logP): 0.643

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%