1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]thiazin-5-one

• ChemBase ID: 283911
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: c12c(n(nc1C)C)SCC(=O)N2
• Canonical SMILES: O=C1CSc2c(N1)c(C)nn2C
• InChI: InChI=1S/C7H9N3OS/c1-4-6-7(10(2)9-4)12-3-5(11)8-6/h3H2,1-2H3,(H,8,11)
• InChIKey: TVNQKWOUDNXVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]thiazin-5-one
• IUPAC Traditional name: 1,3-dimethyl-4H,6H-pyrazolo[3,4-b][1,4]thiazin-5-one
• Synonyms: 1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]thiazin-5-one

Database IDs

• MDL Number: MFCD20502016
• PubChem SID: 180669442
• PubChem CID: 286495

CALCULATED PROPERTIES

• Acid pKa: 10.975923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12245731
• LogD (pH = 7.4): -0.1224217
• Log P: -0.12231031
• Molar Refractivity: 60.0166 cm^3
• Polarizability: 17.914343 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.076

Product Information

• Purity: 95%