tert-butyl 4-[(5-bromothiophen-2-yl)(2-hydroxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 89018
• 分子式: C20H25BrN2O3S
• 平均质量: 453.3931
• 单一同位素质量: 452.07692567
• SMILES: s1c(ccc1C(N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1O)Br
• Canonical SMILES: Brc1ccc(s1)C(c1ccccc1O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25BrN2O3S/c1-20(2,3)26-19(25)23-12-10-22(11-13-23)18(16-8-9-17(21)27-16)14-6-4-5-7-15(14)24/h4-9,18,24H,10-13H2,1-3H3
• InChIKey: BEACPFZMAYGLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(5-bromothiophen-2-yl)(2-hydroxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(5-bromothiophen-2-yl)(2-hydroxyphenyl)methyl]piperazine-1-carboxylate
• 别名: 4-((5-溴-2-噻吩基)(2-羟基苯基)甲基)-1-叔丁氧基羰基哌嗪; tert-Butyl 4-[(5-Bromo-2-thienyl)(2-hydroxyphenyl)methyl]piperazine-1-carboxylate; 4-((5-Bromo-2-thienyl)(2-hydroxyphenyl)methyl)-1-Boc-piperazine

登记号

• MDL号: MFCD07776854
• PubChem SID: 162075904; 24884786
• PubChem CID: 16218170

理论计算性质

• Acid pKa: 8.652541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.318363
• LogD (pH = 7.4): 4.945372
• Log P: 4.990212
• 摩尔折射率: 110.2875 cm^3
• 极化性: 43.12099 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 136-142 °C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C20H25BrN2O3S

详细说明

Sigma Aldrich - 666254

包装
1 g in glass bottle