tert-butyl N-(2-aminoethyl)carbamate hydrochloride

• ChemBase编号: 162573
• 分子式: C7H17ClN2O2
• 平均质量: 196.67508
• 单一同位素质量: 196.09785547
• SMILES: NCCNC(=O)OC(C)(C)C.Cl
• Canonical SMILES: NCCNC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-7(2,3)11-6(10)9-5-4-8;/h4-5,8H2,1-3H3,(H,9,10);1H
• InChIKey: XUHJJLCKXZTUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(2-aminoethyl)carbamate hydrochloride
• IUPAC传统名: tert-butyl N-(2-aminoethyl)carbamate hydrochloride
• 别名: N-(2-Aminoethyl)carbamic Acid 1,1-Dimethylethyl Ester Hydrochloride; (2-Aminoethyl)carbamic Acid 1,1-Dimethylethyl Ester Monohydrochloride; N-(tert-Butyloxycarbonyl)-1,2-ethylenediamine Hydrochloride; N-tert-Butoxycarbonylethylenediamine Hydrochloride; N-Boc-ethylenediamine Hydrochloride; tert-Butyl (2-aminoethyl)carbamate hydrochloride

登记号

• CAS号: 79513-35-2
• MDL号: MFCD01076129
• PubChem SID: 162256708
• PubChem CID: 187200

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

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - B655001

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)