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26172-54-3 molecular structure
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2-methyl-2,3-dihydro-1,2-thiazol-3-one hydrochloride

ChemBase ID: 133915
Molecular Formular: C4H6ClNOS
Molecular Mass: 151.61454
Monoisotopic Mass: 150.9858625
SMILES and InChIs

SMILES:
Cn1c(=O)ccs1.Cl
Canonical SMILES:
Cn1sccc1=O.Cl
InChI:
InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H
InChIKey:
SJXPQSRCFCPWQQ-UHFFFAOYSA-N

Cite this record

CBID:133915 http://www.chembase.cn/molecule-133915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2,3-dihydro-1,2-thiazol-3-one hydrochloride
IUPAC Traditional name
methylisothiazolinone hydrochloride
Synonyms
2-Methyl-3(2H)-isothiazolone Hydrochloride
2-Methyl-4-isothiazolin-3-one Hydrochloride
2-Methyl-3-isothiazolone Hydrochloride
MIT
Methylisothiazolinone hydrochloride
2-Methyl-4-isothiazolin-3-one hydrochloride
2-甲基-4-异噻唑啉-3-酮 盐酸盐
CAS Number
26172-54-3
EC Number
247-499-3
MDL Number
MFCD06804636
Beilstein Number
3993054
PubChem SID
162228192
24897073
PubChem CID
117746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 117746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.23101588  LogD (pH = 7.4) 0.23101588 
Log P 0.23101588  Molar Refractivity 30.5103 cm3
Polarizability 11.424361 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34-42/43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H317-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - M6045 external link
Application
MIT is used to study the effects of tyrosine phosphorylation on focal adhesion kinase (FAK) activity in the development of neural axons and dendrites.
Toronto Research Chemicals - M314940 external link
Pesticidal substituted 3-isothiazolinones.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Thierse, H., et al.: J. Immunol., 172, 1926 (2004)
  • • Nilsson, A., et al.: Chem. Res. Toxicol., 18, 308 (2004)
  • • Nitsche, J., eet al.: J. Pharm. Sci., 95, 649 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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