tert-butyl N-(2-aminoethyl)carbamate

• ChemBase编号: 50238
• 分子式: C7H16N2O2
• 平均质量: 160.21414
• 单一同位素质量: 160.12117776
• SMILES: C(=O)(OC(C)(C)C)NCCN
• Canonical SMILES: NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H16N2O2/c1-7(2,3)11-6(10)9-5-4-8/h4-5,8H2,1-3H3,(H,9,10)
• InChIKey: AOCSUUGBCMTKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(2-aminoethyl)carbamate
• IUPAC传统名: tert-butyl N-(2-aminoethyl)carbamate
• 别名: N-(2-氨乙基)氨基甲酸叔丁酯; N-Boc-1,2-二氨基乙烷; N-Boc-乙二胺; tert-Butyl 2-aminoethylcarbamate; tert-butyl N-(2-aminoethyl)carbamate; tert-Butyl (2-aminoethyl)carbamate; 1,2-Diaminoethane, N-BOC protected; Ethane-1,2-diamine, N-BOC protected; N-(2-Aminoethyl)carbamic Acid 1,1-Dimethylethyl Ester; (2-Aminoethyl)carbamic Acid tert-Butyl Ester; 1,1-Dimethylethyl (2-Aminoethyl)carbamate; tert-Butyl [(2-Aminoethyl)amino]formate; N-Boc-ethylenediamine; N-Boc-1,2-diaminoethane; tert-Butyl N-(2-aminoethyl)carbamate; N-Boc-ethylenediamine; tert-butyl (2-aminoethyl)carbamate; N-(tert-Butoxycarbonyl)ethylenediamine

登记号

• CAS号: 57260-73-8
• EC号: 000-000-0
• MDL号: MFCD00191871
• Beilstein号: 1932330
• PubChem SID: 24849364; 24866287; 162055001
• PubChem CID: 187201

理论计算性质

• Acid pKa: 15.430774
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.871655
• LogD (pH = 7.4): -1.6760266
• Log P: 0.06965471
• 摩尔折射率: 42.7416 cm^3
• 极化性: 17.066732 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 72°C/0.1mm; 72°C/0.1mm; 72-80 °C/0.1 mmHg(lit.); 72-80°C/0.1mm; 72-80°C/0.1mm
• 闪点: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• 密度: 1.012; 1.012 g/mL at 20 °C(lit.); 1.016
• 折射率: 1.4570; n20/D 1.458; n20/D 1.458(lit.)
• 疏水性(logP): 0.587

安全信息

• 保存注意事项: Air Sensitive; CORROSIVE; Corrosive/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 2735; UN2735
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

产品相关信息

• 纯度: ≥98.0% (NT); 95%; 95+%; 98%; 98%, may cont up to 5% tert-butanol
• 线性分子式: (CH3)3COCONHCH2CH2NH2

详细说明

Sigma Aldrich - 15369

Other Notes
乙二胺的单保护衍生物，用于制备药理活性类似物；1,2,3 引入乙二胺间隔臂。1,4,5
包装
1, 5, 25 g in glass bottle

Toronto Research Chemicals - B655000

N-Boc-ethylenediamine is used in the synthesis of Thyronamine derivatives and analogs.

参考文献

• Anon., et al.: J. Pharmacol., 58, 53 (1936)
• Boissier, J., et al.: Eur. J. Pharmacol., 22, 141 (1936)
• Nillne, E., et al.: J. Biol. Chem., 277, 48587 (1936)