methyl 4-hydroxy-1-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 40728
• Molecular Formular: C13H12N2O5
• Molecular Mass: 276.24478
• Monoisotopic Mass: 276.07462149
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)OC)O)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(C(=O)OC)c(cc1=O)O
• InChI: InChI=1S/C13H12N2O5/c1-19-9-5-3-8(4-6-9)15-11(17)7-10(16)12(14-15)13(18)20-2/h3-7,16H,1-2H3
• InChIKey: IDXWGPJZRWLHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-1-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
• Synonyms: Methyl 4-hydroxy-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxylate

Database IDs

• CAS Number: 121582-61-4
• MDL Number: MFCD00141150
• PubChem SID: 162045491
• PubChem CID: 54693104

CALCULATED PROPERTIES

• Acid pKa: 4.41099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39761165
• LogD (pH = 7.4): -1.3604426
• Log P: 1.5190629
• Molar Refractivity: 70.1063 cm^3
• Polarizability: 26.32658 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%