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

• ChemBase ID: 115174
• Molecular Formular: C15H13N3O3S
• Molecular Mass: 315.34702
• Monoisotopic Mass: 315.06776229
• SMILES: c12c(c(nn(c1=O)c1ccccc1)C(=O)OCC)csc2N
• Canonical SMILES: CCOC(=O)c1nn(c2ccccc2)c(=O)c2c1csc2N
• InChI: InChI=1S/C15H13N3O3S/c1-2-21-15(20)12-10-8-22-13(16)11(10)14(19)18(17-12)9-6-4-3-5-7-9/h3-8H,2,16H2,1H3
• InChIKey: HLVGVGCIJRBRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-oxo-3-phenyl-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
• Synonyms: ethyl 5-amino-4-oxo-3-phenyl-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate

Database IDs

• MDL Number: MFCD00197075
• PubChem SID: 162099874
• PubChem CID: 647821

CALCULATED PROPERTIES

• Acid pKa: 17.440905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.17981
• LogD (pH = 7.4): 3.17981
• Log P: 3.17981
• Molar Refractivity: 82.9493 cm^3
• Polarizability: 30.917614 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.954

Product Information

• Purity: 95+%