methyl 4,6-dihydroxypyridazine-3-carboxylate

• ChemBase ID: 804450
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: n1nc(c(cc1O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1nnc(cc1O)O
• InChI: InChI=1S/C6H6N2O4/c1-12-6(11)5-3(9)2-4(10)7-8-5/h2H,1H3,(H2,7,9,10)
• InChIKey: SHJHUIKJFYHTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dihydroxypyridazine-3-carboxylate
• IUPAC Traditional name: methyl 4,6-dihydroxypyridazine-3-carboxylate
• Synonyms: METHYL 4,6-DIHYDROXYPYRIDAZINE-3-CARBOXYLATE

Database IDs

• CAS Number: 372118-00-8

CALCULATED PROPERTIES

• Acid pKa: 7.103286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5919392
• LogD (pH = 7.4): 0.14165826
• Log P: 0.60245764
• Molar Refractivity: 39.693 cm^3
• Polarizability: 14.406595 Å^3
• Polar Surface Area: 92.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%