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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 26172-54-3
• EC Number: 247-499-3
• MDL Number: MFCD06804636
• Beilstein Number: 3993054
• PubChem SID: 162228192; 24897073
• PubChem CID: 117746

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.23101588
• LogD (pH = 7.4): 0.23101588
• Log P: 0.23101588
• Molar Refractivity: 30.5103 cm^3
• Polarizability: 11.424361 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-42/43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• 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
• RID/ADR: UN 1759 8/PG 2
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - M6045

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

Pesticidal substituted 3-isothiazolinones.

REFERENCES

• 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)