ethyl 3,6-dichloropyridazine-4-carboxylate

• ChemBase ID: 798887
• Molecular Formular: C7H6Cl2N2O2
• Molecular Mass: 221.04074
• Monoisotopic Mass: 219.9806328
• SMILES: n1nc(c(cc1Cl)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cc(Cl)nnc1Cl
• InChI: InChI=1S/C7H6Cl2N2O2/c1-2-13-7(12)4-3-5(8)10-11-6(4)9/h3H,2H2,1H3
• InChIKey: KVWIASCXKZVAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,6-dichloropyridazine-4-carboxylate
• IUPAC Traditional name: ethyl 3,6-dichloropyridazine-4-carboxylate
• Synonyms: ethyl 3,6-dichloropyridazine-4-carboxylate

Database IDs

• CAS Number: 34127-22-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7845321
• LogD (pH = 7.4): 1.7845321
• Log P: 1.7845321
• Molar Refractivity: 52.2705 cm^3
• Polarizability: 18.93232 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%