ethyl 6-chloro-3-hydroxypyridazine-4-carboxylate

• ChemBase ID: 288744
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: O=C(c1cc(Cl)nnc1O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)nnc1O
• InChI: InChI=1S/C7H7ClN2O3/c1-2-13-7(12)4-3-5(8)9-10-6(4)11/h3H,2H2,1H3,(H,10,11)
• InChIKey: WTBUDFWPROPPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-3-hydroxypyridazine-4-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-3-hydroxypyridazine-4-carboxylate
• Synonyms: Ethyl 6-chloro-3-hydroxypyridazine-4-carboxylate

Database IDs

• CAS Number: 61404-41-9
• PubChem SID: 180674275
• PubChem CID: 12338784

CALCULATED PROPERTIES

• Acid pKa: 7.8353896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8992368
• LogD (pH = 7.4): 1.768304
• Log P: 1.9012024
• Molar Refractivity: 48.6988 cm^3
• Polarizability: 17.561113 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%