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

• ChemBase ID: 115553
• Molecular Formular: C16H12F3N3O3S
• Molecular Mass: 383.3449896
• Monoisotopic Mass: 383.05514692
• SMILES: c12c(c(nn(c1=O)c1ccc(C(F)(F)F)cc1)C(=O)OCC)csc2N
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)C(F)(F)F)c(=O)c2c1csc2N
• InChI: InChI=1S/C16H12F3N3O3S/c1-2-25-15(24)12-10-7-26-13(20)11(10)14(23)22(21-12)9-5-3-8(4-6-9)16(17,18)19/h3-7H,2,20H2,1H3
• InChIKey: DUMPTHUSCVBIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631651
• PubChem SID: 162101160
• PubChem CID: 25130523

CALCULATED PROPERTIES

• Acid pKa: 17.440893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0576587
• LogD (pH = 7.4): 4.0576587
• Log P: 4.0576587
• Molar Refractivity: 88.923 cm^3
• Polarizability: 32.20618 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.88876

Product Information

• Purity: 95+%