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

• ChemBase ID: 292380
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: COC(=O)c1ccn[nH]c1=O
• Canonical SMILES: COC(=O)c1ccn[nH]c1=O
• InChI: InChI=1S/C6H6N2O3/c1-11-6(10)4-2-3-7-8-5(4)9/h2-3H,1H3,(H,8,9)
• InChIKey: RKQKUIQFNORDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89640-80-2
• PubChem SID: 180677911
• PubChem CID: 23018236

CALCULATED PROPERTIES

• Acid pKa: 9.846476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5865196
• LogD (pH = 7.4): -0.58787584
• Log P: -0.58650225
• Molar Refractivity: 36.8043 cm^3
• Polarizability: 13.648824 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%