DL-GOITRIN（CAS 500-12-9）的公开数据库记录，列此仅供独立核对。
物理形态与操作说明
- Solid; [Merck Index]
- Large prisms from ether
- Stable in alkali, but not in acid.
- Specific optical rotation at 31 °C for D (sodium) line = -70.5 deg (c=2 in methanol).
公开数据库收录的理化数据
| 熔点 | 50 °C |
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| Dissociation Constants | pKa = 10.5 |
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这个物质在各数据库里的编号
| CAS Registry Number | 500-12-9 |
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| PubChem CID | 7568320 |
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| 分子式 | C5H7NOS |
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| IUPAC 名称 | (5S)-5-ethenyl-1,3-oxazolidine-2-thione |
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| UNII（FDA） | 7Q618OJ6K9 |
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数据库记载的用途
- A thyroid toxin found in the seeds of various Brassica and Cruciferae species; [Merck Index]
- An antithyroid cmpd isolated from seeds of different species of Brassica, Cruciferae: Astwood et al., J. Biol. Chem. 181,121 (1949); Greer, J. Am. Chem. Soc., 78, 1260 (1956)
- Agents that are used to treat hyperthyroidism by reducing the excessive production of thyroid hormones.
- A total of six cows, divided into 3 groups, were fed various amounts of rape cake containing 6 g of goitrin/kg over a period of 7 days. The cows were milked twice a day ... . When rape cake was fed at 0.39, 1.9 and 3.9% resp. of the total feed this resulted in medium goitrin values of 37, 163 and 707 ug/l milk. These values correspond to a transfer of about 0.1% of the original progoitrin content in the feed. 12 h after the last rape feeding the amount of goitrin in the milk was below the detection limit of 7 ppb.
- A wide variety of chemicals, drugs, and other xenobiotics affect the second step in thyroid hormone biosynthesis. The stepwise binding of iodide to the tyrosyl residues in thyroglobulin requires oxidation of inorganic iodide (I2) to molecular (reactive) iodine (I2) by the thyroid peroxidase present in the luminal aspect (microvillar membranes) of follicular cells and adjacent colloid. Classes of chemicals that inhibit the organification of thyroglobulin include ... the thionamides (such as ... goitrin)... .
它在各数据库里的别名
Goitrin; 500-12-9; (S)-5-Vinyloxazolidine-2-thione; Goitrin, L-; Goitrin, l; 5-vinyl-2-thiooxazolidone; (5S)-5-ethenyl-1,3-oxazolidine-2-thione; (S)-5-Ethenyl-2-oxazolidinethione; (-)-5-Vinyl-2-oxazolidinethione; 7Q618OJ6K9; (5S)-5-Ethenyl-2-oxazolidinethione; 2-Oxazolidinethione, 5-ethenyl-, (S)-; L-5-Vinyl-2-thiooxazolidone; L-5-Vinyl-2-oxazolidinethione; DTXSID501032368; 2-Oxazolidinethione, 5-ethenyl-,(s)-
计算机算出的分子描述符
| 分子量 | 129.18 |
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| XLogP3 | 1 |
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| 氢键供体数 | 1 |
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| 氢键受体数 | 2 |
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| 可旋转键数 | 1 |
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| 精确质量 | 129.02483502 |
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| 单同位素质量 | 129.02483502 |
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| 拓扑极性表面积 | 53.4 |
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| 重原子数 | 8 |
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| 形式电荷 | 0 |
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数据库摘要
DL-GOITRIN · CAS 500-12-9 · C5H7NOS. UNII 7Q618OJ6K9. 熔点: 50 °C; Dissociation Constants: pKa = 10.5.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
