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

• ChemBase ID: 39990
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: n1c(c(cc(=O)n1c1ccc(C(C)(C)C)cc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2ccc(cc2)C(C)(C)C)c(=O)cc1O
• InChI: InChI=1S/C16H18N2O4/c1-16(2,3)10-5-7-11(8-6-10)18-13(20)9-12(19)14(17-18)15(21)22-4/h5-9,19H,1-4H3
• InChIKey: JSRGIZKBWYGPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
• Synonyms: Methyl 1-[4-(tert-butyl)phenyl]-4-hydroxy-6-oxo-1,6-dihydro-3-pyridazinecarboxylate

Database IDs

• MDL Number: MFCD00244214
• PubChem SID: 161003297
• PubChem CID: 54680153

CALCULATED PROPERTIES

• Acid pKa: 4.5500855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2268257
• LogD (pH = 7.4): 0.45374104
• Log P: 3.2217903
• Molar Refractivity: 82.309 cm^3
• Polarizability: 31.02389 Å^3
• Polar Surface Area: 79.2 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%