ethyl 5-methyl-4-oxo-3H,4H-thieno[2,3-d][1,2,3]triazine-6-carboxylate

• ChemBase ID: 250899
• Molecular Formular: C9H9N3O3S
• Molecular Mass: 239.25106
• Monoisotopic Mass: 239.03646216
• SMILES: c12c(c(c(s1)C(=O)OCC)C)c(=O)[nH]nn2
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]nn2
• InChI: InChI=1S/C9H9N3O3S/c1-3-15-9(14)6-4(2)5-7(13)10-12-11-8(5)16-6/h3H2,1-2H3,(H,10,11,13)
• InChIKey: HSBFDKNBQHHPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-4-oxo-3H,4H-thieno[2,3-d][1,2,3]triazine-6-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-4-oxo-3H-thieno[2,3-d][1,2,3]triazine-6-carboxylate
• Synonyms: ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d][1,2,3]triazine-6-carboxylate

Database IDs

• MDL Number: MFCD07692301
• PubChem SID: 164306809
• PubChem CID: 7063902

CALCULATED PROPERTIES

• Acid pKa: 10.07862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7415578
• LogD (pH = 7.4): 2.7407625
• Log P: 2.7415679
• Molar Refractivity: 61.046 cm^3
• Polarizability: 21.048292 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.03

Product Information

• Purity: 95%