2H-1λ6,2,4-benzothiadiazine-1,1-dione

• ChemBase ID: 262337
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: S1(=O)(=O)NC=Nc2c1cccc2
• Canonical SMILES: O=S1(=O)NC=Nc2c1cccc2
• InChI: InChI=1S/C7H6N2O2S/c10-12(11)7-4-2-1-3-6(7)8-5-9-12/h1-5H,(H,8,9)
• InChIKey: BBNGVMNBBLPZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1λ^6,2,4-benzothiadiazine-1,1-dione
• IUPAC Traditional name: 124-benzothiadiazine-1,1-O2
• Synonyms: 2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

Database IDs

• MDL Number: MFCD00971882
• PubChem SID: 164318247
• PubChem CID: 67756

CALCULATED PROPERTIES

• Acid pKa: 7.3830132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47513148
• LogD (pH = 7.4): 0.21919625
• Log P: 0.48013228
• Molar Refractivity: 45.9789 cm^3
• Polarizability: 17.468513 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 0.188

Product Information

• Purity: 95%