ethyl 2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]acetate hydrochloride

• ChemBase编号: 69607
• 分子式: C11H23ClN2O4
• 平均质量: 282.76432
• 单一同位素质量: 282.13463491
• SMILES: C(=O)(CNCCNC(=O)OC(C)(C)C)OCC.Cl
• Canonical SMILES: CCOC(=O)CNCCNC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H22N2O4.ClH/c1-5-16-9(14)8-12-6-7-13-10(15)17-11(2,3)4;/h12H,5-8H2,1-4H3,(H,13,15);1H
• InChIKey: CZTZMHQGYIOSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]acetate hydrochloride
• IUPAC传统名: ethyl 2-({2-[(tert-butoxycarbonyl)amino]ethyl}amino)acetate hydrochloride
• 别名: N-[2-(Boc-氨基)乙基]甘氨酸乙酯 盐酸盐; [2-(Boc-氨基)乙氨基]乙酸乙酯 盐酸盐; N-(Boc-氨基乙基)-Gly-OEt 盐酸盐; Ethyl 2-((2-((tert-butoxycarbonyl)amino)ethyl)amino)acetate hydrochloride; Ethyl N-(Boc-aminoethyl)glycinate hydrochloride; N-[2-(Boc-amino)ethyl]glycine ethylester hydrochloride; Ethyl [2-(Boc-amino)ethylamino]acetate hydrochloride; N-(Boc-aminoethyl)-Gly-OEt hydrochloride; (2-tert-Butoxycarbonylamino-ethylamino)-acetic acid ethyl ester hydrochloride

登记号

• CAS号: 347890-34-0
• MDL号: MFCD01862956
• Beilstein号: 5814030
• PubChem SID: 24849286; 162035333
• PubChem CID: 11778552

理论计算性质

• Acid pKa: 15.114466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.048451927
• LogD (pH = 7.4): 0.47361118
• Log P: 0.48292044
• 摩尔折射率: 63.1185 cm^3
• 极化性: 25.237968 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

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, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97.0% (AT); 95+%; 97%
• 级别: purum
• Empirical Formula (Hill Notation): C11H22N2O4 · HCl