3-oxo-2,3-dihydropyridazine-4-carboxylic acid

• ChemBase ID: 294414
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: OC(=O)c1ccn[nH]c1=O
• Canonical SMILES: OC(=O)c1ccn[nH]c1=O
• InChI: InChI=1S/C5H4N2O3/c8-4-3(5(9)10)1-2-6-7-4/h1-2H,(H,7,8)(H,9,10)
• InChIKey: AZNSKHLQNCKBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-dihydropyridazine-4-carboxylic acid
• IUPAC Traditional name: 3-oxo-2H-pyridazine-4-carboxylic acid
• Synonyms: 3-Oxo-2,3-dihydropyridazine-4-carboxylic acid

Database IDs

• CAS Number: 54404-06-7
• PubChem SID: 180679945
• PubChem CID: 12338786

CALCULATED PROPERTIES

• Acid pKa: 3.5330088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9256523
• LogD (pH = 7.4): -4.3313575
• Log P: -0.96572965
• Molar Refractivity: 32.0352 cm^3
• Polarizability: 11.6162 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%