sodium 6-chloropyridazine-3-carboxylate

• ChemBase ID: 101659
• Molecular Formular: C5H2ClN2NaO2
• Molecular Mass: 180.52435
• Monoisotopic Mass: 179.97024928
• SMILES: c1(nnc(cc1)Cl)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccc(nn1)Cl.[Na+]
• InChI: InChI=1S/C5H3ClN2O2.Na/c6-4-2-1-3(5(9)10)7-8-4;/h1-2H,(H,9,10);/q;+1/p-1
• InChIKey: SZIZZPDMABOKHD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-chloropyridazine-3-carboxylate
• IUPAC Traditional name: sodium 6-chloropyridazine-3-carboxylate
• Synonyms: Sodium 6-chloropyridazine-3-carboxylate

Database IDs

• CAS Number: 89799-77-9
• MDL Number: MFCD09839641
• PubChem SID: 162087603
• PubChem CID: 24820514

CALCULATED PROPERTIES

• Acid pKa: 3.442746
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4046936
• LogD (pH = 7.4): -2.7486725
• Log P: 0.64345855
• Molar Refractivity: 47.3518 cm^3
• Polarizability: 12.923418 Å^3
• Polar Surface Area: 65.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%