methyl 6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylate

• ChemBase ID: 239936
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: N1=C(C(=O)OC)CCC(=O)N1
• Canonical SMILES: COC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C6H8N2O3/c1-11-6(10)4-2-3-5(9)8-7-4/h2-3H2,1H3,(H,8,9)
• InChIKey: WOSVNRNLAPEKDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
• Synonyms: methyl 6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylate

Database IDs

• MDL Number: MFCD09959863
• PubChem SID: 164295846
• PubChem CID: 12081646

CALCULATED PROPERTIES

• Acid pKa: 11.601213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.083478354
• LogD (pH = 7.4): -0.08350226
• Log P: -0.08347805
• Molar Refractivity: 35.9314 cm^3
• Polarizability: 13.902533 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.305

Product Information

• Purity: 95%