5-[(ethoxycarbonyl)azanidyl]-3-(morpholin-4-yl)-1,2,3λ5-oxadiazol-3-ylium

• ChemBase编号: 133974
• 分子式: C9H14N4O4
• 平均质量: 242.23186
• 单一同位素质量: 242.10150495
• SMILES: CCOC(=O)[N-]c1c[n+](no1)N1CCOCC1
• Canonical SMILES: CCOC(=O)[N-]c1on[n+](c1)N1CCOCC1
• InChI: InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3
• InChIKey: XLFWDASMENKTKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(ethoxycarbonyl)azanidyl]-3-(morpholin-4-yl)-1,2,3λ^5-oxadiazol-3-ylium
• IUPAC传统名: 5-[(ethoxycarbonyl)azanidyl]-3-(morpholin-4-yl)-1,2,3λ^5-oxadiazol-3-ylium
• 别名: N-(Ethoxycarbonyl)-3-(4-morpholino)sydnone imine; SIN-10; Molsidomine; 5-[(Ethoxycarbonyl)amino]-3-(4-morpholinyl)-1,2,3-oxadiazolium Inner Salt; CAS 276; Corraton; Coruno; Corvasal; Corvaton; Molsidolat; Morial; Morsydomine; Motazomin; N-(Ethoxycarbonyl)-3-morpholinosydnone imine; N-Ethoxycarbonyl-3-morpholinosydnonimine; SIN 10 (pharmaceutical); Sydnopharm; Molsidomine

登记号

• CAS号: 25717-80-0
• EC号: 247-207-4
• MDL号: MFCD00869301
• PubChem SID: 162228251; 24278544
• PubChem CID: 5353788

理论计算性质

• Acid pKa: 7.9913807
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0171243
• LogD (pH = 7.4): -1.0268412
• Log P: -1.0168914
• 摩尔折射率: 76.9908 cm^3
• 极化性: 21.543848 Å^3
• 极化表面积: 77.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: WU7677400
• 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
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - M2901

Biochem/physiol Actions
Orally active, long acting vasodilator; antianginal; converted by the liver to the active metabolite, SIN-1

Toronto Research Chemicals - M488000

Molsidomine is an antianginal agent. Molsidomine is an effective therapeutic agents in the treatment of angina pectoris. Molsidomine is a sydnonimine derivative that acts as a heterocyclic direct nitric oxide donor.

参考文献

• Tanayama, S. et al.: Xenobiotica, 4, 175 (1974)
• Yamada, M. et al.: Chem. Pharmac. Bull., 35, 3390 (1974)
• Messin, R. et al.: Adv. Ther., 23, 107 (1974)