CAS: 299-35-4; 3-((4-Amino-2-Methylpyrimidin-5-yl)Methyl)-5-(2-Hydroxyethyl)-4-Methylthiazole-2(3H)-Thione

该化合物是一种硫酸甲醚衍生物,具有一种复杂的分子结构,具有硫酰胺和环两种特征.该化合物的特征是存在一个氨基生物组,一个氢氧基基基和一种硫酸酮,有助于其潜在的生物活动.该物质经常被研究其药理特性,特别是在抗微生物学和抗肿瘤活动方面.该硫酸盐环因其在各种生物系统中的作用而著称,而其成分可能增强与生物目标的相互作用.该化合物的溶性,稳定性和再活性可因环境条件(如pH和温度)而有所变化.

英文名称3-((4-Amino-2-Methylpyrimidin-5-yl)Methyl)-5-(2-Hydroxyethyl)-4-Methylthiazole-2(3H)-Thione
中文名称3-((4-氨基-2-甲基嘧啶-5-基)甲基)-5-(2-羟乙基)-4-甲基噻唑-2(3H)-硫酮
IUPAC名称3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazole-2(3H)-thione
其它别名3-(4-氨基-2-甲基嘧啶-5-甲基)-5-(2-羟基乙基)-4-甲基噻唑-2(3H)-硫酮; Thiothiamine
CAS编号299-35-4
MFCD编号:MFCD04112824
EINECS号:206-077-9
FDA UNII编号:J8QL0N8LM4
分子式:C12H16N4OS2分子量:296.42
产品CID: 1281524
产品分类有机原料→分子砌块→芳杂环类化合物→嘧啶类化合物

相似结构搜索
InChIKey: SQOCQQPFEFRKBV-UHFFFAOYSA-N
InChI=1S/C12H16N4OS2/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)
计算化学: 氢键受体数7.0氢键供体数2.0可旋转键数4.0

相似化合物

67-03-8 490-82-4 2443-50-7

物理性质

熔点238-239 °C
沸点509.6±60.0 °C at 760 mmHg
闪点262 °C
密度1.42±0.1 g/cm3(预测)
pKa:14.72±0.10(预测)
PSA:76.96
LogP:1.85123
折射率1.709
蒸汽压3.28E-11 mmHg at 25 °C
溶解性DMSO (Slightly), Methanol (Very Slightly, Heated)
外观形态浅米色至浅棕色固体
储存条件冰箱
产品应用该化合物用作制药业,维生素B1中间体.

MSDS等安全信息

GHS象形图
GHS符号GHS07;
注释: Exclamation mark
危险类别严重眼刺激类别2
警示词Warning(警告)
危险描述H319 |造成严重眼刺激.
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
WGK Germany3

欧盟法规

REACH注册ECHA物质C&L通报REACH预注册

上下游产品

d]thiazole-2-thione3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-3a-methyl-tetrahydro-furo[2,3-d]thiazole-2-thione Aneurin 1-thiopropane thiamine disulfideH-thiazole-2-thione3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-[2-(3-nitro-benzoyloxy)-ethyl]-3H-thiazole-2-thione thiamine thiazolone 1vitamin B1 1 mononitratevitamin B1 mononitrate

合成工艺路线路线简述

45797-13-5 = 299-35-4 + 92-35-3
反应条件:1.1 Solvents: Acetonitrile
标题:Thiamin Ylide: Isolation And Identification
作者:Sugimoto,Hirohiko; Hirai,Kentaro
参考文献:Tetrahedron Letters 日期:1985 卷标:26(7) 页码:883-6

📜Thiamine Hydrochloride 以乙腈用作溶剂,化学反应 6.0H,反应生成硫代硫胺素
参考文献:Thiamin Ylide: Isolation And Identification
标题:Thiamin Ylide: Isolation And Identification
摘要:
Doi:10.1016/s0040-4039(00)61955-X

专利信息

专利号:US-8252927-B2
优先权日:2008-07-22
标题:Synthesis of substituted 4-amino-pyrimidines
发明人：KARGE REINHARD; LETINOIS ULLA; SHIEFER GERHARD
权利人:KARGE REINHARD; LETINOIS ULLA; SHIEFER GERHARD; DSM IP ASSETS BV
摘要:The present invention is directed to a process for the manufacture of compounds of formula IV wherein R 1 is an amino protecting group, and R 2 is hydrogen or C 1-10 alkyl, comprising a) reacting a compound of formula Ia, wherein M + is a cation, preferably selected from the group consisting of Li + , Na+, K + , Â½ Mg 2+ and Â½ Zn 2+ , (formula 1 a ) with an ammonium salt NH 4 + X âˆ’ , wherein X âˆ’ is an anion, preferably selected from the group consisting of chloride, bromide, sulfate and acetate, in a solvent to a compound of formula II b) reacting a compound of formula II with a nitrile R 2 â€”CN in the presence of a base to a compound of formula IV. The present invention is further directed to compounds of formula II and their use for the manufacture of vitamin B 1 .

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专利号:WO-2010010113-A1
优先权日:2008-07-22
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优先权日:2008-07-22
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专利号:US-2011178300-A1
优先权日:2008-07-22
标题:Novel synthesis of substituted 4-amino-pyrimidines