methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-2H-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxylate

• ChemBase编号: 164326
• 分子式: C9H8ClNO5S2
• 平均质量: 309.74652
• 单一同位素质量: 308.95324204
• SMILES: C1(=C(c2c(S(=O)(=O)N1C)cc(s2)Cl)O)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(O)c2sc(cc2S(=O)(=O)N1C)Cl
• InChI: InChI=1S/C9H8ClNO5S2/c1-11-6(9(13)16-2)7(12)8-4(18(11,14)15)3-5(10)17-8/h3,12H,1-2H3
• InChIKey: HITUAYIBHWKKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-2H-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-3-carboxylate
• IUPAC传统名: methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-3-carboxylate
• 别名: Methyl 6-Chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-formate 1,1-Dioxide; 6-Chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxylic Acid Methyl Ester 1,1-Dioxide

登记号

• CAS号: 70415-50-8
• PubChem SID: 162258461
• PubChem CID: 54697517

理论计算性质

• Acid pKa: 1.6845189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5473257
• LogD (pH = 7.4): -1.5893788
• Log P: 1.2395253
• 摩尔折射率: 66.2333 cm^3
• 极化性: 26.241577 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 198-200°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C366630

Intermediate in the production of Lornoxicam. An analgesic, anti-inflammatory agent.