tert-butyl N-(2-aminophenyl)carbamate

• ChemBase编号: 69108
• 分子式: C11H16N2O2
• 平均质量: 208.25694
• 单一同位素质量: 208.12117776
• SMILES: C(=O)(Nc1c(cccc1)N)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccccc1N
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: KCZFBLNQOSFGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(2-aminophenyl)carbamate
• IUPAC传统名: tert-butyl N-(2-aminophenyl)carbamate
• 别名: (2-氨基苯基)-氨基甲酸叔丁酯; 单-N-Boc-邻苯二胺; N-Boc-1,2-苯二胺; N-(2-Aminophenyl)carbamic Acid 1,1-Dimethylethyl Ester; (2-Aminophenyl)carbamic Acid tert-Butyl Ester; N-tert-Butoxycarbonyl-o-phenylenediamine; tert-Butyl (2-Aminophenyl)carbamate; N-Boc-1,2-phenyldiamine; (2-Aminophenyl)-carbamic acid tert-butyl ester; Mono-N-Boc-o-phenylenediamine; N-Boc-1,2-phenylenediamine; tert-Butyl (2-aminophenyl)carbamate; tert-butyl 2-aminophenylcarbamate

登记号

• CAS号: 146651-75-4
• MDL号: MFCD02169707
• PubChem SID: 162034837; 24885650
• PubChem CID: 676311

理论计算性质

• Acid pKa: 12.994704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0533118
• LogD (pH = 7.4): 2.0552552
• Log P: 2.055281
• 摩尔折射率: 61.0506 cm^3
• 极化性: 22.565247 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate
• 外观: White Solid
• 熔点: 109-114 °C; 112 - 114°C
• 疏水性(logP): 1.621

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-43
• 安全公开号: 36/37
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C11H16N2O2

详细说明

Sigma Aldrich - 681687

包装
1 g in glass bottle
250 mg in glass bottle

Toronto Research Chemicals - B661700

Protected 1,2-Phenyldiamine, an intermediate in the synthesis of histone deacetylase agents and antitumor agents.

参考文献

• Andrews, D., et al.: Bioorg. Med. Chem. Lett., 18, 2580 (2008)
• Mahboobi, S., et al.: J. Med. Chem., 52, 2265 (2008)