4-(chloromethyl)-2-[(1,1,1,3,3,3-2H6)propan-2-yl]-1,3-thiazole hydrochloride

• ChemBase编号: 164400
• 分子式: C7H11Cl2NS
• 平均质量: 212.13994
• 单一同位素质量: 210.99892572
• SMILES: c1(nc(sc1)C(C)C)CCl.Cl
• Canonical SMILES: ClCc1csc(n1)C(C)C.Cl
• InChI: InChI=1S/C7H10ClNS.ClH/c1-5(2)7-9-6(3-8)4-10-7;/h4-5H,3H2,1-2H3;1H
• InChIKey: CSTGNMKKUNFVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,3-thiazole hydrochloride
• IUPAC传统名: 4-(chloromethyl)-2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,3-thiazole hydrochloride
• 别名: 4-(Chloromethyl)-2-(1-methylethyl)thiazole-d6 Hydrochloride; 4-(Chloromethyl)-2-isopropylthiazole-d6 Hydrochloride; 4-(Chloromethyl)-2-[isopropyl-1,1,1,3,3,3-d6]-4-thiazolyl Hydrochloride Salt

登记号

• PubChem SID: 162258535
• PubChem CID: 71314760

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6667454
• LogD (pH = 7.4): 2.667332
• Log P: 2.6673393
• 摩尔折射率: 44.2532 cm^3
• 极化性: 17.239672 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Colourless Thick Oil

详细说明

Toronto Research Chemicals - C369197

A useful deuterated synthetic intermediate.