methyl 6-chloro-3-oxo-2,3-dihydropyridazine-4-carboxylate

• ChemBase ID: 292935
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: COC(=O)c1cc(Cl)n[nH]c1=O
• Canonical SMILES: COC(=O)c1cc(Cl)n[nH]c1=O
• InChI: InChI=1S/C6H5ClN2O3/c1-12-6(11)3-2-4(7)8-9-5(3)10/h2H,1H3,(H,9,10)
• InChIKey: WHXBMYDYRJIIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-3-oxo-2,3-dihydropyridazine-4-carboxylate
• IUPAC Traditional name: methyl 6-chloro-3-oxo-2H-pyridazine-4-carboxylate
• Synonyms: Methyl 6-chloro-3-oxo-2,3-dihydropyridazine-4-carboxylate

Database IDs

• CAS Number: 89581-64-6
• PubChem SID: 180678466
• PubChem CID: 67477802

CALCULATED PROPERTIES

• Acid pKa: 8.499554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1050587
• LogD (pH = 7.4): 0.07613552
• Log P: 0.10544365
• Molar Refractivity: 41.5882 cm^3
• Polarizability: 15.605122 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%