methyl 6-chloro-4-methoxypyridazine-3-carboxylate

• ChemBase ID: 804264
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: n1nc(c(cc1Cl)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1nnc(cc1OC)Cl
• InChI: InChI=1S/C7H7ClN2O3/c1-12-4-3-5(8)9-10-6(4)7(11)13-2/h3H,1-2H3
• InChIKey: DAOUKWLUPKHPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-4-methoxypyridazine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-4-methoxypyridazine-3-carboxylate
• Synonyms: METHYL 6-CHLORO-4-METHOXYPYRIDAZINE-3-CARBOXYLATE

Database IDs

• CAS Number: 679405-85-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63168126
• LogD (pH = 7.4): 0.6316813
• Log P: 0.6316813
• Molar Refractivity: 47.747 cm^3
• Polarizability: 17.635809 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%