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

• ChemBase ID: 42327
• Molecular Formular: C12H9ClN2O4
• Molecular Mass: 280.66386
• Monoisotopic Mass: 280.02508446
• SMILES: n1n(c(=O)cc(c1C(=O)OC)O)c1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1nn(c2cccc(c2)Cl)c(=O)cc1O
• InChI: InChI=1S/C12H9ClN2O4/c1-19-12(18)11-9(16)6-10(17)15(14-11)8-4-2-3-7(13)5-8/h2-6,16H,1H3
• InChIKey: CKECTAREXPOXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00141205
• PubChem SID: 162047090
• PubChem CID: 54678800

CALCULATED PROPERTIES

• Acid pKa: 4.201157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9631885
• LogD (pH = 7.4): -0.75188994
• Log P: 2.2807786
• Molar Refractivity: 68.4479 cm^3
• Polarizability: 25.716295 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%