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

• ChemBase ID: 115551
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: c12c(c(nn(c1=O)c1ccc(cc1)C)C(=O)OCC)csc2N
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)C)c(=O)c2c1csc2N
• InChI: InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-11-8-23-14(17)12(11)15(20)19(18-13)10-6-4-9(2)5-7-10/h4-8H,3,17H2,1-2H3
• InChIKey: NLXRCLZMANQSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00197077
• PubChem SID: 162101145
• PubChem CID: 3153302

CALCULATED PROPERTIES

• Acid pKa: 17.441044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6932316
• LogD (pH = 7.4): 3.6932316
• Log P: 3.6932316
• Molar Refractivity: 87.9905 cm^3
• Polarizability: 32.67387 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.252

Product Information

• Purity: 95+%