4-苯基-5-氨基-1,2,3-噻重氮 | 78301-72-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-苯基-5-氨基-1,2,3-噻重氮
• 中文别名: 4-苯基-1,2,3-噻二唑-5-胺
• 英文名称: 5-amino-4-phenyl-1,2,3-thiadiazole
• 英文别名: 4-phenyl-1,2,3-thiadiazol-5-amine；4-phenyl-[1,2,3]thiadiazol-5-ylamine；4-phenylthiadiazol-5-amine
• CAS: 78301-72-1
• 化学式: C₈H₇N₃S
• mdl: MFCD00100232
• 分子量: 177.23
• InChiKey: VPHYLVGCMWSAEJ-UHFFFAOYSA-N

物化性质

• 熔点：
  144 °C
• 沸点：
  341.4±34.0 °C(Predicted)
• 密度：
  1.333±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  80
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 海关编码：
  2934999090
• 储存条件：
  2-8℃

SDS

Name:	4-Phenyl-1 2 3-thiadiazol-5-amine 97% Material Safety Data Sheet
Synonym:
CAS:	78301-72-1

Section 1 - Chemical Product MSDS Name:4-Phenyl-1 2 3-thiadiazol-5-amine 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
78301-72-1	4-Phenyl-1,2,3-thiadiazol-5-amine	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# 78301-72-1: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 146 - 147 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: C8H7N3S
Molecular Weight: 177.22

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing 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# 78301-72-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Phenyl-1,2,3-thiadiazol-5-amine - Not listed by ACGIH, IARC, or NTP.

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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# 78301-72-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 78301-72-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 78301-72-1 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：

  4-苯基-5-氨基-1,2,3-噻重氮 在 盐酸 、 sodium azide 、 尿素 、 sodium nitrite 作用下， 反应 18.0h， 以40%的产率得到2-氯-2-苯基乙腈
  参考文献：
  名称：

  A convenient synthesis of (S)-2-Azidonitriles, (S)-2-aminonitriles and (S)-1,2-diamines

  摘要：

  (S)-2-Azidonitriles (S)-4 are easily accessible from (R)-2-(sulfonyloxy)nitriles (R)-2 by nucleophilic substitution with alkali azides 3 under complete inversion of configuration. The azidonitriles (S)-4 can be converted by catalytic hydrogenation into (S)-2-aminonitriles (S)-8 and by hydrogenation using LiAlH4 into (S)-1, 2-diaminoalkanes (S)-9, respectively, both, (S)-8 and (S)-9, isolated as hydrochlorides. Hydrolysis of the aminonitrile hydrochlorides (S)-8 HCl in a saturated solution of HC1 in alcohol gives (S)-2-amino carboxamide hydrochlorides(S)-10 . HCl with enantiomeric excesses >99% after recrystallization.

  DOI：

  10.1016/0957-4166(96)00044-4
• 作为产物：
  描述：

  2-phthalimidoacetophenone ethoxycarbonylhydrazone 在 氯化亚砜 、 一水合肼 作用下， 以 乙醇 为溶剂， 生成 4-苯基-5-氨基-1,2,3-噻重氮
  参考文献：
  名称：

  中离子化合物的研究。第11部分。5-酰基氨基-1,2,3-噻二唑的烷基化

  摘要：

  已经研究了5-酰基氨基-1，2，3-噻二唑的烷基化反应（4）。N-3位优选被烷基化形成新的中离子杂环（5）和（10）。通过用盐酸水解，将中离子的1,2,3-噻二唑基5-烷氧基-和-5-芳氧基-羰基氨基化物转化为5-亚胺衍生物（11）的相应盐。

  DOI：

  10.1039/p19810001591

文献信息

• Heterocyclic Compound
  申请人：HASHIMOTO Kentaro

  公开号：US20110034469A1

  公开（公告）日：2011-02-10

  The present invention provides a compound represented by the formula wherein each symbol is as defined in the specification, or a salt thereof. The compound of the present invention shows a strong IAP antagonistic activity.

  本发明提供了一种由下式表示的化合物 其中，每个符号如说明书中所定义，或其盐。本发明的化合物表现出强烈的IAP拮抗活性。
• Inhibitors of IAP
  申请人：Cohen Frederick

  公开号：US20060014700A1

  公开（公告）日：2006-01-19

  The invention provides novel inhibitors of IAP that are useful as therapeutic agents for treating malignancies where the compounds have the general formula I: wherein X, Y, A, R 1 , R 2 , R 3 , R 4 , R 4 ′, R 5 , R 5 ′, R 6 and R 6 ′ are as described herein.

  这项发明提供了IAP的新型抑制剂，可作为治疗恶性肿瘤的治疗剂，其中化合物具有一般式I：其中X、Y、A、R1、R2、R3、R4、R4'、R5、R5'、R6和R6'如本文所述。
• INHIBITORS OF IAP
  申请人：GENENTECH, INC.

  公开号：US20130172264A1

  公开（公告）日：2013-07-04

  Novel inhibitors of IAP that are useful as therapeutic agents for treating malignancies and have the general formula I: wherein R 1 ,R 2 ,R 3 ,R 4 ,R 5 and R 6 are as described herein.

  新型IAP抑制剂，可用作治疗恶性肿瘤的治疗剂，并具有以下一般公式I：其中R1、R2、R3、R4、R5和R6如本文所述。
• [EN] 7-AZADISPIRO [3.0.4.1] DECANE-8-CARBOXAMIDES AS HEPATITIS C VIRUS INHIBITORS<br/>[FR] 7-AZADISPIRO [3.0.4.1] DÉCANE-8-CARBOXAMIDES UTILISÉS EN TANT QU'INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：NOVARTIS AG

  公开号：WO2010115981A1

  公开（公告）日：2010-10-14

  The present application describes organic compounds that are useful for the treatment, prevention and/or amelioration of human diseases.

  本申请描述了对人类疾病的治疗、预防和/或改善有用的有机化合物。
• [EN] INHIBITORS OF IAP<br/>[FR] INHIBITEURS D'IAP
  申请人：CURIS INC

  公开号：WO2013103703A1

  公开（公告）日：2013-07-11

  Novel inhibitors of IAP that are useful as therapeutic agents for treating malignancies and have the general formula (I): wherein R1,R2,R3,R4,R5 and R6 are as described herein.

  具有以下一般式(I)的IAP新型抑制剂，可用作治疗恶性肿瘤的治疗药物，其中R1、R2、R3、R4、R5和R6如本文所述。