tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

• ChemBase编号: 802180
• 分子式: C13H20ClN3O2S
• 平均质量: 317.8348
• 单一同位素质量: 317.09647558
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1scc(n1)CCl
• Canonical SMILES: ClCc1csc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20ClN3O2S/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-15-10(8-14)9-20-11/h9H,4-8H2,1-3H3
• InChIKey: FGTIWIFQLSPPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
• 别名: TERT-BUTYL 4-[4-(CHLOROMETHYL)-1,3-THIAZOL-2-YL]PIPERAZINE-1-CARBOXYLATE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8399494
• LogD (pH = 7.4): 2.8403065
• Log P: 2.840311
• 摩尔折射率: 80.2635 cm^3
• 极化性: 30.75354 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%