tert-butyl N-(6-bromohexyl)carbamate

• ChemBase编号: 139621
• 分子式: C11H22BrNO2
• 平均质量: 280.20188
• 单一同位素质量: 279.08339095
• SMILES: CC(C)(C)OC(=O)NCCCCCCBr
• Canonical SMILES: BrCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22BrNO2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12/h4-9H2,1-3H3,(H,13,14)
• InChIKey: NXQXVXILNVTMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(6-bromohexyl)carbamate
• IUPAC传统名: tert-butyl N-(6-bromohexyl)carbamate
• 别名: N-(6-溴己基)氨基甲酸叔丁酯; 6-(Boc-氨基)溴己烷; N-(6-Bromohexyl)carbamic Acid 1,1-Dimethylethyl Ester; (6-Bromohexyl)carbamic Acid tert-Butyl Ester; N-(tert-Butoxycarbonyl)-6-bromohexylamine; tert-Butyl(6-bromohexyl)carbamate; N-Boc-6-bromohexylamine; tert-Butyl (6-broMohexyl)carbaMate; tert-Butyl N-(6-bromohexyl)carbamate; 6-(Boc-amino)hexyl bromide

登记号

• CAS号: 142356-33-0
• MDL号: MFCD06201019
• PubChem SID: 162233869; 24850071; 24889186
• PubChem CID: 16211353

理论计算性质

• Acid pKa: 15.335168
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1830833
• LogD (pH = 7.4): 3.1830833
• Log P: 3.1830833
• 摩尔折射率: 65.8306 cm^3
• 极化性: 25.620232 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Colourless Liquid
• 密度: 1.192 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.473

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3082
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 41-52/53
• 安全公开号: 61
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

产品相关信息

• 纯度: ≥97.0% (GC); 97%
• Empirical Formula (Hill Notation): C11H22BrNO2

详细说明

Sigma Aldrich - 89171

Other Notes
制备生物活性化合物类似物的结构单元1,2
包装
2.5 g in glass bottle

Toronto Research Chemicals - B643600

An intermediate used in the synthesis of fluorescent indicators and various inhibitors

参考文献

• Suzuki, T., et al.: Bioorg. Med. Chem. Lett., 17, 4208 (2007)
• Woodroofe, C., et al.: Biochem., 47, 10383 (2007)