4-hydroxypyridazine-3-carboxylic acid

• ChemBase ID: 246716
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(nnccc1O)C(=O)O
• Canonical SMILES: OC(=O)c1nnccc1O
• InChI: InChI=1S/C5H4N2O3/c8-3-1-2-6-7-4(3)5(9)10/h1-2H,(H,6,8)(H,9,10)
• InChIKey: IABMSFZLDSRRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyridazine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxypyridazine-3-carboxylic acid
• Synonyms: 4-hydroxypyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18412551
• PubChem SID: 164302626
• PubChem CID: 22175092

CALCULATED PROPERTIES

• Acid pKa: -0.06328778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3516386
• LogD (pH = 7.4): -3.316291
• Log P: 0.16567135
• Molar Refractivity: 32.6295 cm^3
• Polarizability: 11.67478 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.259

Product Information

• Purity: 95%