tert-butyl N-(4-hydroxybutyl)carbamate

• ChemBase编号: 42003
• 分子式: C9H19NO3
• 平均质量: 189.25206
• 单一同位素质量: 189.13649347
• SMILES: C(=O)(OC(C)(C)C)NCCCCO
• Canonical SMILES: OCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H19NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h11H,4-7H2,1-3H3,(H,10,12)
• InChIKey: LIYMTLVBAVHPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(4-hydroxybutyl)carbamate
• IUPAC传统名: tert-butyl N-(4-hydroxybutyl)carbamate
• 别名: N-(4-羟丁基)氨基甲酸叔丁酯; 4-(Boc-氨基)-1-丁醇; tert-Butyl N-(4-hydroxybutyl)carbamate; tert-Butyl N-(4-hydroxybutyl)carbamate; 4-(Boc-amino)-1-butanol; N-(4-Hydroxybutyl)carbamic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl (4-Hydroxybutyl)carbamate; 4-(t-Boc-amino)-1-butanol

登记号

• CAS号: 75178-87-9
• MDL号: MFCD01861334
• Beilstein号: 3603307
• PubChem SID: 24849275; 162046766
• PubChem CID: 545141

理论计算性质

• Acid pKa: 15.651998
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7538589
• LogD (pH = 7.4): 0.7538589
• Log P: 0.7538589
• 摩尔折射率: 50.5941 cm^3
• 极化性: 19.85728 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Yellow Liquid
• 熔点: Oil
• 密度: 1.02 g/mL at 20 °C(lit.)

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: >95%; ≥98.0% (GC)
• 线性分子式: (CH3)3CO2CNH(CH2)4OH

详细说明

Sigma Aldrich - 15302

Application
亚精胺类似物结构单元1
包装
1, 5 mL in glass bottle

Toronto Research Chemicals - B620825

An intermediate for the synthesis of polymers used for in vivo delivery polyconjugate systems.

参考文献

• Antonopoulou, G., et al.: Bioorg. Med. Chem., 16, 10257 (2008)