2-methyl-2,3-dihydro-1,2-thiazol-3-one hydrochloride

• ChemBase编号: 133915
• 分子式: C4H6ClNOS
• 平均质量: 151.61454
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-methyl-2,3-dihydro-1,2-thiazol-3-one hydrochloride
• IUPAC传统名: methylisothiazolinone hydrochloride
• 别名: 2-甲基-4-异噻唑啉-3-酮 盐酸盐; 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

登记号

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

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.23101588
• LogD (pH = 7.4): 0.23101588
• Log P: 0.23101588
• 摩尔折射率: 30.5103 cm^3
• 极化性: 11.424361 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 34-42/43
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05; GHS08
• GHS警示词: Danger
• GHS危险声明: H314-H317-H334
• GHS警示性声明: P261-P280-P305 + P351 + P338-P310
• 个人保护装置: 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
• 保存温度: 2-8°C

详细说明

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.

参考文献

• 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)