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

• ChemBase ID: 115177
• Molecular Formular: C16H15N3O4S
• Molecular Mass: 345.373
• Monoisotopic Mass: 345.07832698
• SMILES: c12c(c(nn(c1=O)c1ccc(cc1)OC)C(=O)OCC)csc2N
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)OC)c(=O)c2c1csc2N
• InChI: InChI=1S/C16H15N3O4S/c1-3-23-16(21)13-11-8-24-14(17)12(11)15(20)19(18-13)9-4-6-10(22-2)7-5-9/h4-8H,3,17H2,1-2H3
• InChIKey: ZHOXCPCRQLGLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02678293
• PubChem SID: 162101229
• PubChem CID: 719449

CALCULATED PROPERTIES

• Acid pKa: 17.441133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0221388
• LogD (pH = 7.4): 3.0221388
• Log P: 3.0221388
• Molar Refractivity: 89.4125 cm^3
• Polarizability: 33.464798 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.91

Product Information

• Purity: 95+%