3-hydrazinyl-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57738
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NN
• Canonical SMILES: NNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C7H7N3O2S/c8-9-7-5-3-1-2-4-6(5)13(11,12)10-7/h1-4H,8H2,(H,9,10)
• InChIKey: UIIBWSCDDIBUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-1$l^{6},2-benzothiazole-1,1-dione; 3-hydrazinyl-1λ^6,2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-hydrazinyl-1$l^{6},2-benzothiazole-1,1-dione; 3-hydrazinyl-1λ^6,2-benzothiazole-1,1-dione
• Synonyms: 3-Hydrazino-1,2-benzisothiazole 1,1-dioxide; 3-Hydrazino-1,2-benzisothiazole 1,1-dioxide

Database IDs

• CAS Number: 6635-42-3
• MDL Number: MFCD04083604
• PubChem SID: 162062501
• PubChem CID: 243027

CALCULATED PROPERTIES

• Acid pKa: 19.58103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16672009
• LogD (pH = 7.4): -0.16512437
• Log P: -0.16510399
• Molar Refractivity: 59.3504 cm^3
• Polarizability: 18.903475 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.954
• Hydrophobicity(logP): -0.425

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C7H7N3O2S

DETAILS

Sigma Aldrich - CBR00525

Other Notes
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Legal Information
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