2-Phenyl-3-oxo-1,4-thiazane | 70156-57-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻嗪类
• 英文名称: 2-Phenyl-3-oxo-1,4-thiazane
• 英文别名: 2-phenyl-3-thiomorpholinone；2-phenylthiomorpholin-3-one；3-Oxo-2-phenyl-thiomorpholin；2-Phenyl-3-thiomorpholinon；2-Phenyl-thiomorpholin-3-on
• CAS: 70156-57-9
• 化学式: C₁₀H₁₁NOS
• mdl: MFCD00098111
• 分子量: 193.269
• InChiKey: GWXBCKSRRQCIEM-UHFFFAOYSA-N

物化性质

• 溶解度：
  >29 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 安全说明：
  S24/25

SDS

Name:	2-Phenylthiomorpholin-3-one 97% Material Safety Data Sheet
Synonym:
CAS:	70156-57-9

Section 1 - Chemical Product MSDS Name:2-Phenylthiomorpholin-3-one 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
70156-57-9	2-Phenylthiomorpholin-3-one	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 70156-57-9: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 158 - 162 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H11NOS
Molecular Weight: 193

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 70156-57-9: XM3087000 LD50/LC50:
CAS# 70156-57-9: Oral, mouse: LD50 = >4 gm/kg.
Carcinogenicity:
2-Phenylthiomorpholin-3-one - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 70156-57-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 70156-57-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 70156-57-9 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-Phenyl-3-oxo-1,4-thiazane 在 盐酸 、 sodium tetrahydroborate 、 三氟过氧乙酸 、 溶剂黄146 作用下， 以 三氟乙酸 为溶剂， 反应 34.5h， 生成 N-Methyl-2-phenyl-1,4-thiazane 1-Oxide
  参考文献：
  名称：

  Synthesis of 2-phenyl-, 3-phenyl-, cis-2,3-diphenyl-, and trans-2,3-diphenyl-1,4-thiazanes and derivatives (N-methyl, N-alkoxycarbonyl, S-oxides, and S,S-dioxides)

  摘要：

  DOI：

  10.1021/jo00041a029
• 作为产物：
  描述：

  2-(苄基硫代)乙胺 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 15.0h， 生成 2-Phenyl-3-oxo-1,4-thiazane
  参考文献：
  名称：

  Cyclization of .ALPHA.- and .BETA.-alkylthio-substituted amines possessing positively charged carbon at the nitrogen. A new synthetic method for thiazolidines, thiomorpholines and dihydro-1,4-benzothiazines.

  摘要：

  本文介绍了在二异丙基酰胺锂或氢化钠存在下，α- 和 β-烷硫基取代的胺在氮上具有带正电荷的碳，如 =CHPh、CO2R 和 CH2SR，会发生环化反应，生成噻唑啉类、硫代吗啉类和二氢-1，4-苯并噻嗪类化合物。

  DOI：

  10.1248/cpb.32.438

文献信息

• Use of Rylene Derivatives as Photosensitizers in Solar Cells
  申请人：Pschirer Neil Gregory

  公开号：US20080269482A1

  公开（公告）日：2008-10-30

  Use of rylene derivatives I with the following definition of the variables: X together both —COOM; Y a radical -L-NR 1 R 2 (y1) -L-Z-R 3 (y2) the other radical hydrogen; together both hydrogen; R is optionally substituted (het)aryloxy, (het)arylthio; P is —NR 1 R 2 ; B is alkylene; optionally substituted phenylene; combinations thereof; A is —COOM; —SO 3 M; —PO 3 M 2 ; D is optionally substituted phenylene, naphthylene, pyridylene; M is hydrogen; alkali metal cation; [NR 5 ] 4 + ; L is a chemical bond; optionally indirectly bonded, optionally substituted (het)arylene radical; R 1 , R 2 are optionally substituted (cyclo)alkyl, (het)aryl; together optionally substituted ring comprising the nitrogen atom; Z is —O—; —S—; R 3 is optionally substituted alkyl, (het)aryl; R′ is hydrogen; optionally substituted (cyclo)alkyl, (het)aryl; R 5 is hydrogen; optionally substituted alkyl (het)aryl; m is 0, 1, 2; n, p m=0: 0, 2, 4 where: n+p=2, 4, if appropriate 0; m=1: 0, 2, 4 where: n+p=0, 2, 4; m=2: 0, 4, 6 where: n+p=0, 4, 6, or of mixtures thereof as photosensitizers in solar cells.

  使用以下变量定义的莱伦衍生物I的用途： X一起 两者都是-COOM; Y是一个基团 -L-NR 1 R 2 (y1) -L-Z-R 3 (y2) 另一个基团是氢; 一起 两者都是氢; R可选择地被取代为(het)芳氧基，(het)芳基硫基; P是-NR 1 R 2 ; B是烷基; 可选择地被取代的苯基; 它们的组合; A是-COOM; -SO 3 M; -PO 3 M 2 ; D可选择地被取代为苯基，萘基，吡啶基; M是氢; 碱金属阳离子; [NR 5 ] 4 + ; L是化学键; 可选择地间接键合，可选择地被取代的(het)芳基基团; R 1 ，R 2 可选择地被取代的(环)烷基，(het)芳基; 一起可选择地被取代的环，其中包括氮原子; Z是-O-; -S-; R 3 可选择地被取代的烷基，(het)芳基; R′是氢; 可选择地被取代的(环)烷基，(het)芳基; R 5 是氢; 可选择地被取代的烷基(het)芳基; m为0, 1, 2; n, p, m=0: 0, 2, 4其中：n+p=2, 4，如果适用为0; m=1: 0, 2, 4其中：n+p=0, 2, 4; m=2: 0, 4, 6其中：n+p=0, 4, 6， 或者作为太阳能电池中的光敏剂的混合物。
• [EN] HETEROCYCLIC COMPOUNDS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES
  申请人：ALIGOS THERAPEUTICS INC

  公开号：WO2020247504A1

  公开（公告）日：2020-12-10

  Provided herein are compounds of formula (I) which comprise a thiomorpholine 1,1-dioxide or 1-imino-thiomorpholine 1-oxide moiety, or pharmaceutically acceptable salts of any of the foregoing, pharmaceutical compositions that include a compound described herein (including salts of the compound) and methods of synthesizing the same. Also provided are methods of treating Hepatitis B viral (HBV) infections using a compound of formula (I), or pharmaceutically acceptable salts thereof.

  本文提供了以下式(I)的化合物，其中包括硫吗啉1,1-二氧化物或1-亚硫酰吗啉1-氧化物基团，或者上述任何一种的药学上可接受的盐，包括描述的化合物（包括盐）的药物组合物以及合成它们的方法。还提供了使用式(I)的化合物或其药学上可接受的盐治疗乙型肝炎病毒（HBV）感染的方法。
• Thiomorpholine Derivatives with Hypolipidemic and Antioxidant Activity
  作者：Kyriaki-Konstantina Tooulia、Panagiotis Theodosis-Nobelos、Eleni A. Rekka

  DOI：10.1002/ardp.201500147

  日期：2015.9

  A number of thiomorpholine derivatives that are structurally similar to some substituted morpholines possessing antioxidant and hypocholesterolemic activity were synthesized. The new compounds incorporate an antioxidant moiety as the thiomorpholine N‐substituent. The derivatives were found to inhibit the ferrous/ascorbate‐induced lipid peroxidation of microsomal membrane lipids, with IC50 values as

  合成了许多结构上类似于一些具有抗氧化和降胆固醇活性的取代的吗啉的硫代吗啉衍生物。新化合物包含抗氧化部分作为硫代吗啉 N 取代基。发现这些衍生物抑制亚铁/抗坏血酸诱导的微粒体膜脂质脂质过氧化，IC5​​0 值低至 7.5 µM。此外，这些化合物表现出降低胆固醇和降低血脂的作用。活性最强的化合物 (5) 在 56 mmol/kg 时使 Triton WR-1339 诱导的高脂血症大鼠血浆中的甘油三酯、总胆固醇和低密度脂蛋白水平分别降低 80%、78% 和 76%。 ip）。它们还可以作为角鲨烯合酶抑制剂。
• Inhibition of 5-Lipoxygenase by Substituted 3,4-Dihydro-2H-1,4-thiazines
  作者：Philip M. Weintraub、Mark T. Skoog、James S. Nichols、Jeffrey S. Wiseman、Edward W. Huber、Larry E. Baugh、Amy M. Farrell

  DOI：10.1002/jps.2600781112

  日期：1989.11

  A series of substituted 3,4-dihydro-2H-1,4-thiazines inhibit 5-lipoxygenase from rat leukocytes and exhibit submicromolar IC50 values. A novel synthesis of these compounds was developed based on the formation of hydroxymethyleneamine 13 and its cyclization to the title compounds. The dihydrothiazines have low oxidation potentials, typically E1/2 is near 0.3 V, and a representative compound reduces

  一系列取代的3,4-二氢-2H-1,4-噻嗪抑制大鼠白细胞中的5-脂氧合酶，并表现出亚微摩尔IC50值。这些化合物的新颖合成是基于羟基亚甲基胺13的形成及其将其环化为标题化合物而开发的。二氢噻嗪的氧化电位低，通常E1 / 2为0.3 V，并且代表性的化合物还原Fe（III）（phen）3，k = 10（5）M-1s-1。我们提出这些亲脂性化合物与5-脂氧合酶结合并在活性位点还原铁，从而使该酶失活。
• Substituted Rylene Derivatives
  申请人：Konemann Martin

  公开号：US20080167467A1

  公开（公告）日：2008-07-10

  Rylene derivatives of the general formula I in which the variables are each defined as follows: Rylene is a polycyclic conjugated ring system which comprises at least one perylene unit may comprise heteroatoms as ring atoms, may be functionalized by moieties comprising —CO— groups and/or may bear further substituents other than the A radicals; A is a radical of the formula X is oxygen or sulfur; R are identical or different radicals: optionally substituted alkyl, cycloalkyl, aryl, hetaryl, —U-aryl where U is an —O—, —S—, —NR 2 —, —CO—, —SO— or —SO 2 — moiety, or C 1 -C 12 -alkoxy, C 1 -C 6 -alkylthio, —C≡CR 2 , —CR 2 ═CR 2 2 , hydroxy, mercapto, halogen, cyano, nitro, —NR 3 R 4 , —NR 3 COR 4 , —CONR 3 R 4 , —SO 2 NR 3 R 4 , —COOR 3 or —SO 3 R 3 ; R′ are identical or different radicals: hydrogen or one of the R radicals; R 2 is hydrogen or alkyl, where the R 2 radicals may be the same or different when they occur more than once; R 3 , R 4 are each independently hydrogen; optionally substituted alkyl, aryl or hetaryl; n is from 1 to 8.

  该公式的Rylene衍生物为I，其中变量的定义如下： Rylene是一个多环共轭环系统，包括至少一个苝并单元，可能包含杂原子作为环原子，可能被含有—CO—基团的基团所官能化，或者可能带有除A基团以外的其他取代基； A是公式的基团； X是氧或硫； R是相同或不同的基团：可选取代的烷基、环烷基、芳基、杂芳基、—U-芳基，其中U是—O—、—S—、—NR2—、—CO—、—SO—或—SO2—基团，或C1-C12-烷氧基、C1-C6-烷基硫基、—C≡CR2、—CR2═CR22、羟基、巯基、卤素、氰基、硝基、—NR3R4、—NR3COR4、—CONR3R4、—SO2NR3R4、—COOR3或—SO3R3； R′是相同或不同的基团：氢或R基团之一； R2是氢或烷基，当它们出现多次时，R2基团可以相同或不同； R3、R4各自独立地为氢；可选取代的烷基、芳基或杂芳基； n为1至8。