1,3-dimethyl-1H,4H,5H,6H-7λ6,1,2,4-pyrazolo[3,4-b][1λ6,4]thiazine-7,7-dione

• ChemBase ID: 278917
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: c12S(=O)(=O)CCNc1c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1NCCS2(=O)=O)C
• InChI: InChI=1S/C7H11N3O2S/c1-5-6-7(10(2)9-5)13(11,12)4-3-8-6/h8H,3-4H2,1-2H3
• InChIKey: IFBMSKYVMKWOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H,4H,5H,6H-7λ^6,1,2,4-pyrazolo[3,4-b][1λ^6,4]thiazine-7,7-dione
• IUPAC Traditional name: 1,3-dimethyl-4H,5H,6H-7λ^6,1,2,4-pyrazolo[3,4-b][1λ^6,4]thiazine-7,7-dione
• Synonyms: 1,3-dimethyl-1H,4H,5H,6H-7$l^{6},1,2,4-pyrazolo[3,4-b][1,4]thiazine-7,7-dione

Database IDs

• MDL Number: MFCD21602425
• PubChem SID: 164334827
• PubChem CID: 71758772

CALCULATED PROPERTIES

• Acid pKa: 10.82503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.084488
• LogD (pH = 7.4): -1.0846372
• Log P: -1.084482
• Molar Refractivity: 60.538 cm^3
• Polarizability: 19.00147 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -0.609

Product Information

• Purity: 95%