1,1,4-trioxo-3,4-dihydro-2H-1λ6,2,3-benzothiadiazine-7-carbohydrazide

• ChemBase ID: 232997
• Molecular Formular: C8H8N4O4S
• Molecular Mass: 256.23852
• Monoisotopic Mass: 256.02662576
• SMILES: S1(=O)(=O)NNC(=O)c2c1cc(C(=O)NN)cc2
• Canonical SMILES: NNC(=O)c1ccc2c(c1)S(=O)(=O)NNC2=O
• InChI: InChI=1S/C8H8N4O4S/c9-10-7(13)4-1-2-5-6(3-4)17(15,16)12-11-8(5)14/h1-3,12H,9H2,(H,10,13)(H,11,14)
• InChIKey: AQSVGJPEGVGKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,4-trioxo-3,4-dihydro-2H-1λ^6,2,3-benzothiadiazine-7-carbohydrazide
• IUPAC Traditional name: 1,1,4-trioxo-2,3-dihydro-1λ^6,2,3-benzothiadiazine-7-carbohydrazide
• Synonyms: 4-oxo-3,4-dihydro-2H-1,2,3-benzothiadiazine-7-carbohydrazide 1,1-dioxide

Database IDs

• MDL Number: MFCD04632033
• PubChem SID: 164288907
• PubChem CID: 2412317

CALCULATED PROPERTIES

• Acid pKa: 2.3207865
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.66826564
• LogD (pH = 7.4): -0.667039
• Log P: -0.98021096
• Molar Refractivity: 59.2568 cm^3
• Polarizability: 22.216486 Å^3
• Polar Surface Area: 130.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -2.731

Product Information

• Purity: 95%