6-hydroxy-2H-1,3-benzoxathiol-2-one

• ChemBase编号: 124982
• 分子式: C7H4O3S
• 平均质量: 168.16986
• 单一同位素质量: 167.98811499
• SMILES: c1(=O)sc2c(o1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)s2
• InChI: InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
• InChIKey: SLYPOVJCSQHITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2H-1,3-benzoxathiol-2-one
• IUPAC传统名: 6-hydroxy-2H-1,3-benzoxathiol-2-one; tioxolone
• 别名: 噻克索酮; 6-羟基-1,3-苯唑硫醇-2-酮; Tioxolone; 6-Hydroxy-1,3-benzoxathiol-2-one; Thioxolone; Camyna; Gelacnine; Juvacneine; Stepin; Thidoxol; Thixolone; Tioxolone; 6-hydroxybenzo[d][1,3]oxathiol-2-one; Tioxolone

登记号

• CAS号: 4991-65-5
• EC号: 225-653-0
• MDL号: MFCD00005859
• PubChem SID: 162219335; 24852991
• PubChem CID: 72139
• ATC码: D10AB03
• CHEMBL: 442687
• KEGG ID: D07211
• 维基百科标题: Tioxolone

理论计算性质

• Acid pKa: 7.1496534
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8626113
• LogD (pH = 7.4): 1.4335321
• Log P: 1.8721664
• 摩尔折射率: 40.9578 cm^3
• 极化性: 15.910999 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 158-160 °C(lit.); 158–160 °C

安全信息

• RTECS编号: DM2953750
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; R22, R36/37/38
• 安全公开号: 26; S26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 作用靶点: Carbonic Anhydrase

产品相关信息

• 纯度: ≥98%; 95+%
• 成盐信息: Free Base
• 应用领域: Antifungal agent; Antiseborrheic; Keratolytic
• Empirical Formula (Hill Notation): C7H4O3S

详细说明

Sigma Aldrich - 217077

包装
50 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 217077.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 2, 1306A, (nmr)
• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 320B, (ir)
• U.S. Pat., 1943, 2 886 488; CA, 53, 18404
• Pontlitschlo, M. et al., Monatsh. Chem., 1950, 81, 293
• Fiedler, H., Chem. Ber., 1962, 95, 1771
• Goeth, H. et al., Arzneim.-Forsch., 1969, 19, 1298, (pharmacol)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 770