6-hydroxypyridazine-3-carboxylic acid

• ChemBase ID: 53169
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(ccc(nn1)C(=O)O)O
• Canonical SMILES: Oc1ccc(nn1)C(=O)O
• InChI: InChI=1S/C5H4N2O3/c8-4-2-1-3(5(9)10)6-7-4/h1-2H,(H,7,8)(H,9,10)
• InChIKey: GIFSROMQVPUQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxypyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxypyridazine-3-carboxylic acid
• Synonyms: 6-Hydroxypyridazine-3-carboxylic acid; 6-hydroxy-3-pyridazinecarboxylic acid monohydrate; 3-Hydroxypyridazine-6-carboxylic acid; 6-Hydroxy-3-pyridazinecarboxylic acid

Database IDs

• CAS Number: 37972-69-3
• MDL Number: MFCD09064936; MFCD00052805; MFCD09258787
• PubChem SID: 162057932
• PubChem CID: 305970

CALCULATED PROPERTIES

• Acid pKa: 3.566883
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8301611
• LogD (pH = 7.4): -3.3109474
• Log P: 0.11012888
• Molar Refractivity: 32.943 cm^3
• Polarizability: 11.678068 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%; min 98%