ethyl 6-hydroxypyridazine-3-carboxylate

• ChemBase ID: 114428
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(nnc(cc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nn1)O
• InChI: InChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-4-6(10)9-8-5/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: PNZFPPKCYNMOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxypyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxypyridazine-3-carboxylate
• Synonyms: ethyl 6-hydroxypyridazine-3-carboxylate

Database IDs

• CAS Number: 63001-31-0
• MDL Number: MFCD11044476
• PubChem SID: 162099442
• PubChem CID: 3269140

CALCULATED PROPERTIES

• Acid pKa: 6.9725657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5986724
• LogD (pH = 7.4): 0.065370865
• Log P: 0.6128309
• Molar Refractivity: 42.4607 cm^3
• Polarizability: 15.527168 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.252

Product Information

• Purity: 95+%