ethyl 5-amino-3-(3-chlorophenyl)-4-oxo-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate

• ChemBase ID: 115175
• Molecular Formular: C15H12ClN3O3S
• Molecular Mass: 349.79208
• Monoisotopic Mass: 349.02878994
• SMILES: c12c(c(nn(c1=O)c1cc(Cl)ccc1)C(=O)OCC)csc2N
• Canonical SMILES: CCOC(=O)c1nn(c2cccc(c2)Cl)c(=O)c2c1csc2N
• InChI: InChI=1S/C15H12ClN3O3S/c1-2-22-15(21)12-10-7-23-13(17)11(10)14(20)19(18-12)9-5-3-4-8(16)6-9/h3-7H,2,17H2,1H3
• InChIKey: XXOVWLRNSMIVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-(3-chlorophenyl)-4-oxo-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate
• IUPAC Traditional name: ethyl 5-amino-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• Synonyms: ethyl 5-amino-3-(3-chlorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate

Database IDs

• MDL Number: MFCD11986399
• PubChem SID: 162101333
• PubChem CID: 25099163

CALCULATED PROPERTIES

• Acid pKa: 17.440569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7838547
• LogD (pH = 7.4): 3.7838547
• Log P: 3.7838547
• Molar Refractivity: 87.7541 cm^3
• Polarizability: 32.848637 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.583

Product Information

• Purity: 95+%