ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 60831
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(c(sc2c1CCN(C2)Cc1ccccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3
• InChIKey: PFENFDGYVLAFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: tinoridine; ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno-[2,3-c]pyridine-3-carboxylate; 2-Amino-6-benzyl-3-(ethoxycarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine; Tinoridine; Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate; ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate; Tienoridine; Cinberamin; Cosmin; Dimaten; Nonflamin; Rolitrin; Tinoridine

登记号

• CAS号: 24237-54-5
• MDL号: MFCD00401417
• PubChem SID: 162026572
• PubChem CID: 5480

理论计算性质

• Acid pKa: 17.64624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5897045
• LogD (pH = 7.4): 3.3359303
• Log P: 3.9392405
• 摩尔折射率: 90.047 cm^3
• 极化性: 34.064075 Å^3
• 极化表面积: 55.56 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

• 疏水性(logP): 4.279

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

药理学性质

• 生物活性机理: Prostaglandin antagonist

产品相关信息

• 纯度: 95%
• 应用领域: Analgesic; Antiinflammatory agent; Antioxidant; Antipyretic

参考文献

• Ger. Pat., 1969, Yoshitomi Pharm, 1 812 404; CA, 71, 124402t, (synth, pharmacol)
• Nakanishi, M. et al., Arzneim.-Forsch., 1970, 20, 998, (pharmacol, tox)
• Shimada, O. et al., Agents Actions, 1986, 19, 208, (pharmacol)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 36
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, TGE165