2-[(3-aminopropyl)amino]ethane-1-thiol dihydrochloride

• ChemBase编号: 154804
• 分子式: C5H16Cl2N2S
• 平均质量: 207.16494
• 单一同位素质量: 206.04112488
• SMILES: C(CN)CNCCS.Cl.Cl
• Canonical SMILES: NCCCNCCS.Cl.Cl
• InChI: InChI=1S/C5H14N2S.2ClH/c6-2-1-3-7-4-5-8;;/h7-8H,1-6H2;2*1H
• InChIKey: XDRLRDHLCIFZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-aminopropyl)amino]ethane-1-thiol dihydrochloride
• IUPAC传统名: 2-[(3-aminopropyl)amino]ethanethiol dihydrochloride
• 别名: 2-[(3-Aminopropyl)amino]ethanethiol dihydrochloride; WR-1065 dihydrochloride; WR-1065

登记号

• CAS号: 14653-77-1
• MDL号: MFCD00460339
• PubChem SID: 162248942
• PubChem CID: 146169

理论计算性质

• Acid pKa: 9.521605
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -6.435448
• LogD (pH = 7.4): -3.913743
• Log P: -0.81016487
• 摩尔折射率: 39.9835 cm^3
• 极化性: 16.057058 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: ≥20 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-41
• 安全公开号: 26-39-41
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H318
• GHS警示性声明: P280-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C5H14N2S · 2HCl

详细说明

Sigma Aldrich - W2020

Biochem/physiol Actions
WR-1065 is cytoprotective cell-permeable reactive oxygen species scavenger and p53 activator and re-activator. Recently shown to have antiretroviral activity and an active metabolite of Amifostine which selectively protects normal tissues from the damaging effects of anti-neoplastic radiation therapy.