CAS 6635-42-3|3-hydrazinyl-1$l^{6},2-benzothiazole-1,1-dione|3-Hydrazino-1,2-benzisothiazole 1,1-dioxide|3-hydrazinyl-1$l^{6},2-benzothiazole-1,1-dione|3-hydrazinyl-1λ<sup>6</sup>,2-benzothiazole-1...

General Information

Structure

Molecular Formula

C₇H₇N₃O₂S

Molecular Mass

197.21438

Exact Mass

197.02589748

Charge

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

Canonic Smiles

NNC1=NS(=O)(=O)c2c1cccc2

Isomeric Smiles

S1(=O)(=O)N=C(c2c1cccc2)NN

Calculated Properties

JChem

Acid pKa

19.58103

H Acceptors

H Donor

LogD (pH = 5.5)

-0.16672009

LogD (pH = 7.4)

-0.16512437

Log P

-0.16510399

Molar Refractivity

59.3504

Polarizability

18.903475

Polar Surface Area

84.55

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Hydrazino-1,2-benzisothiazole 1,1-dioxide3-Hydrazino-1,2-benzisothiazole 1,1-dioxide

IUPAC Traditional name

3-hydrazinyl-1$l^{6},2-benzothiazole-1,1-dione 3-hydrazinyl-1λ⁶,2-benzothiazole-1,1-dione

IUPAC name

3-hydrazinyl-1$l^{6},2-benzothiazole-1,1-dione 3-hydrazinyl-1λ⁶,2-benzothiazole-1,1-dione

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Physical Property

Partition Coefficient

1.954

Hydrophobicity(logP)

-0.425

Product Information

Purity

95+%

95%

Empirical Formula (Hill Notation)

C7H7N3O2S

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

CBR00525

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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