propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate

• ChemBase编号: 134112
• 分子式: C23H29NO3S
• 平均质量: 399.54626
• 单一同位素质量: 399.18681479
• SMILES: CCCc1c(c(nc(c1C(=O)OCCC)c1ccccc1)CC)C(=O)SCC
• Canonical SMILES: CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(nc1c1ccccc1)CC
• InChI: InChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3
• InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate
• IUPAC传统名: propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate
• 别名: 3-Propyl-6-ethyl-5-[(ethylthio)carbonyl]-2 phenyl-4-propyl-3-pyridine carboxylate; MRS 1523

登记号

• CAS号: 212329-37-8
• MDL号: MFCD03787977
• PubChem SID: 162228389; 24278127
• PubChem CID: 3661570

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.9105
• LogD (pH = 7.4): 6.9169745
• Log P: 6.9170575
• 摩尔折射率: 116.5436 cm^3
• 极化性: 46.243156 Å^3
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL; H2O: insoluble
• 外观: colorless to light brown oil

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... ADORA3(140)rat ... Adora1(29290), Adora2a(25369), Adora3(25370)

产品相关信息

• 纯度: >98% (HPLC)
• 运输包装: wet ice

详细说明

Sigma Aldrich - M1809

Biochem/physiol Actions
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Legal Information
Sold under license from the National Institutes of Health