pyridazine-4,5-dicarboxylic acid

• ChemBase ID: 15536
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: c1c(c(cnn1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnncc1C(=O)O
• InChI: InChI=1S/C6H4N2O4/c9-5(10)3-1-7-8-2-4(3)6(11)12/h1-2H,(H,9,10)(H,11,12)
• InChIKey: YRTBTTMXMPXJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazine-4,5-dicarboxylic acid
• IUPAC Traditional name: pyridazine-4,5-dicarboxylic acid
• Synonyms: Pyridazine-4,5-dicarboxylic acid; 4,5-Dicarboxypyridazine

Database IDs

• CAS Number: 59648-14-5
• MDL Number: MFCD06742784
• PubChem SID: 160978843
• PubChem CID: 6417081

CALCULATED PROPERTIES

• Acid pKa: 3.703941
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1999614
• LogD (pH = 7.4): -6.4382434
• Log P: -0.90903074
• Molar Refractivity: 38.2768 cm^3
• Polarizability: 13.494979 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >210°C(dec); >210(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%