6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-[(2H4)pyridin-2-yl]-2H-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxamide

• ChemBase编号: 172397
• 分子式: C13H10ClN3O4S2
• 平均质量: 371.8192
• 单一同位素质量: 370.9801255
• SMILES: c12c(C(=C(N(S1(=O)=O)C)C(=O)Nc1ccccn1)O)sc(c2)Cl
• Canonical SMILES: Clc1sc2c(c1)S(=O)(=O)N(C(=C2O)C(=O)Nc1ccccn1)C
• InChI: InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)
• InChIKey: WLHQHAUOOXYABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-[(^2H₄)pyridin-2-yl]-2H-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-3-carboxamide
• IUPAC传统名: 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-[(^2H₄)pyridin-2-yl]-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-3-carboxamide
• 别名: Chlortenoxicam-d4; Ro 13-9297-d4; TS 110-d4; Telos-d4; Xefo-d4; Xefocam-d4; Lornoxicam-d4; 6-Chloro-4-hydroxy-2-methyl-N-2-(pyridinyl-d4)-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-Dioxide

登记号

• CAS号: 1216527-48-8
• PubChem SID: 164228307
• PubChem CID: 71749841

理论计算性质

• Acid pKa: 1.8192503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5162346
• LogD (pH = 7.4): -1.1390667
• Log P: 0.63802785
• 摩尔折射率: 87.8981 cm^3
• 极化性: 33.43868 Å^3
• 极化表面积: 99.6 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
• 外观: Greenish Yellow Solid
• 熔点: 213-215°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - L470002

Labelled Lornoxicam. Cyclooxygenase inhibitor; structurally similar to tenoxicam. Anti-inflammatory; analgesic.

参考文献

• Ankier, S.I., et al.: Postgrad. Med. J., 64, 752 (1988)
• Tricerri, M., et al.: Chem. Phys. Lipids, 71, 61 (1988)
• Santos, N., et al.: Biochemistry, 37, 8674 (1988)
• Pellicano, A., et al.: Infect. Immun., 75, 1738 (1988)