tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate

• ChemBase编号: 66350
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: N(CCc1ccc(cc1)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-9-8-10-4-6-11(15)7-5-10/h4-7,15H,8-9H2,1-3H3,(H,14,16)
• InChIKey: ILNOTKMMDBWGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
• 别名: N-Boc-酪胺; Boc-Tyramine; N-[2-(4-Hydroxyphenyl)ethyl]carbamic Acid 1,1-Dimethylethyl Ester; 2-(4-Hydroxyphenyl)ethylcarbamic Acid tert-Butyl Ester; 4-[2-(N-tert-Butoxycarbonylamino)ethyl]phenol; N-tert-Butoxycarbonyl Tyramine; N-Boc-2-(4-hydroxyphenyl)ethylamine; N-Boc-tyramine

登记号

• CAS号: 64318-28-1
• MDL号: MFCD05864730
• PubChem SID: 162032088
• PubChem CID: 11831452

理论计算性质

• Acid pKa: 9.504586
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5761647
• LogD (pH = 7.4): 2.572827
• Log P: 2.5762076
• 摩尔折射率: 66.1403 cm^3
• 极化性: 25.725065 Å^3
• 极化表面积: 58.56 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

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid
• 熔点: 71-75 °C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C13H19NO3

详细说明

Sigma Aldrich - 691550

包装
5, 25 g in glass bottle

Toronto Research Chemicals - B690580

Intermediate in the preparation of Thyroxin derivatives.

参考文献

• Yoshida, M., et al.: Chem. Pharm. Bull., 56, 1362 (2008)
• Mourer, M., et al.: Bioorg. Med. Chem., 17, 5496 (2008)