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

• ChemBase ID: 40731
• Molecular Formular: C13H11ClN2O4
• Molecular Mass: 294.69044
• Monoisotopic Mass: 294.04073452
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)OC)Cl)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(C(=O)OC)c(cc1=O)Cl
• InChI: InChI=1S/C13H11ClN2O4/c1-19-9-5-3-8(4-6-9)16-11(17)7-10(14)12(15-16)13(18)20-2/h3-7H,1-2H3
• InChIKey: CFZMOXYNBKXBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00141156
• PubChem SID: 162045494
• PubChem CID: 2763613

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.426673
• LogD (pH = 7.4): 2.426673
• Log P: 2.426673
• Molar Refractivity: 72.9302 cm^3
• Polarizability: 27.562246 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%