2-[(2-aminoethyl)amino](2H4)ethan-1-ol

• ChemBase编号: 160080
• 分子式: C4H12N2O
• 平均质量: 104.15088
• 单一同位素质量: 104.09496301
• SMILES: NCCNCCO
• Canonical SMILES: NCCNCCO
• InChI: InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2
• InChIKey: LHIJANUOQQMGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-aminoethyl)amino](^2H₄)ethan-1-ol
• IUPAC传统名: 2-[(2-aminoethyl)amino](^2H₄)ethanol
• 别名: (2-Hydroxyethyl)ethylenediamine-d4; (β-Hydroxyethyl)ethylenediamine-d4; 1-(2-Hydroxyethylamino)-2-aminoethane-d4; 1-Aminooxyethylamine-d4; Amino Alcohol EA-d4; Aminoethylethanolamine-d4; N-(2-Hydroxyethyl)-1,2-diaminoethane-d4; N-(2-Hydroxyethyl)-1,2-ethanediamine-d4; NSC 461-d4; 2-(2-Aminoethylamino)ethanol-d4

登记号

• PubChem SID: 162254215
• PubChem CID: 71313218

理论计算性质

• Acid pKa: 15.602137
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -6.278365
• LogD (pH = 7.4): -4.0644207
• Log P: -1.6799643
• 摩尔折射率: 28.9355 cm^3
• 极化性: 11.770213 Å^3
• 极化表面积: 58.28 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

• 溶解度: DMSO; Ethanol; Water
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - A608842

Intermediate in the production of labelled Mitoxantrone

参考文献

• Puxty, G., et al.: Env. Sci. Technol., 43, 6427 (2009)
• Kempson, J., et al.: J. Med. Chem., 52, 1994 (2009)
• Shchekotikhin, A., et al.: Bioorg. Med. Chem., 17, 1861 (2009)
• McCarthy, O., et al.: Eur. J. Med. Chem., 44, 678 (2009)