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5-氨基-3-苯基-1,2,4-噻重氮 | 17467-15-1

中文名称
5-氨基-3-苯基-1,2,4-噻重氮
中文别名
3-苯基-1,2,4-噻二唑-5-胺;5-氨基-3-苯基-1,2,4-噻二唑
英文名称
2-amino-4-phenyl-1,3,5-thiadiazole
英文别名
5-amino-3-phenyl-1,2,4-thiadiazole;3-phenyl-1,2,4-thiadiazol-5-amine;3-phenyl-5-amino-1,2,4-thiadiazole
5-氨基-3-苯基-1,2,4-噻重氮化学式
CAS
17467-15-1
化学式
C8H7N3S
mdl
MFCD00003159
分子量
177.23
InChiKey
OYAHSBDYBOBAAQ-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    152-156 °C
  • 密度:
    1.2353 (rough estimate)
  • 稳定性/保质期:
    遵照规定使用和储存,则不会分解。

计算性质

  • 辛醇/水分配系数(LogP):
    1.3
  • 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

  • 危险等级:
    IRRITANT
  • 危险品标志:
    Xn,Xi
  • 安全说明:
    S22,S26,S36/37/39
  • 危险类别码:
    R36/37/38
  • 海关编码:
    2934999090
  • 储存条件:
    存放于阴凉干燥处

SDS

SDS:aec9789d12dc6ad99fe68767bab5b4b4
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Name: 5-Amino-3-Phenyl-1 2 4-Thiadiazole 99% Material Safety Data Sheet
Synonym: 3-Phenyl-1,2,4-Thiadiazol-5-Amin
CAS: 17467-15-1
Section 1 - Chemical Product MSDS Name:5-Amino-3-Phenyl-1 2 4-Thiadiazole 99% Material Safety Data Sheet
Synonym:3-Phenyl-1,2,4-Thiadiazol-5-Amin

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
17467-15-1 5-Amino-3-Phenyl-1,2,4-Thiadiazole 99 241-485-0
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
Causes gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse.
Storage:
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 17467-15-1: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystalline powder
Color: slightly brown
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 152.00 - 156.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H7N3S
Molecular Weight: 177.22

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 17467-15-1: XI2897000 LD50/LC50:
Not available.
Carcinogenicity:
5-Amino-3-Phenyl-1,2,4-Thiadiazole - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION


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

Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 17467-15-1: 2
Canada
CAS# 17467-15-1 is listed on Canada's NDSL List.
CAS# 17467-15-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17467-15-1 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A


上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
    —— N-(tert-butyl)-3-phenyl-1,2,4-thiadiazol-5-amine —— C12H15N3S 233.337
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量
    —— 5-Nitrosamino-3-phenyl-1,2,4-thiadiazol 73171-46-7 C8H6N4OS 206.228
    —— 5-(N-methyl-hydrazino)-3-phenyl-[1,2,4]thiadiazole 106951-15-9 C9H10N4S 206.271
    —— N-(3-phenyl-[1,2,4]thiadiazol-5-yl)-acetamide 90946-13-7 C10H9N3OS 219.267
    5-氯-3-苯基-1,2,4-噻二唑 5-chloro-3-phenyl-[1,2,4]thiadiazole 24255-23-0 C8H5ClN2S 196.66
    —— 2-phenyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide —— C16H13N3OS 295.365
    —— 5-Benzoylamino-3-phenyl-1,2,4-thiadiazol 17280-75-0 C15H11N3OS 281.338
    —— Cyclohexanecarboxylic acid (3-phenyl-[1,2,4]thiadiazol-5-yl)-amide 331472-36-7 C15H17N3OS 287.385
    —— 4-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide —— C16H13N3OS 295.365

反应信息

  • 作为反应物:
    描述:
    5-氨基-3-苯基-1,2,4-噻重氮甲苯 为溶剂, 生成 (ethoxy-phenyl-methyl)-(3-phenyl-[1,2,4]thiadiazol-5-yl)-amine
    参考文献:
    名称:
    Goerdeler,J.; Ruppert,H., Chemische Berichte, 1963, vol. 96, p. 1630 - 1642
    摘要:
    DOI:
  • 作为产物:
    描述:
    苯甲亚胺酸乙酯potassium tert-butylate 作用下, 以 二甲基亚砜 为溶剂, 反应 14.0h, 生成 5-氨基-3-苯基-1,2,4-噻重氮
    参考文献:
    名称:
    通过I2介导的N–S键的氧化结构从亚氨酸盐和硫脲一锅合成3-芳基-5-氨基-1,2,4-噻二唑
    摘要:
    已开发出一种简单实用的方法,可从酰亚胺和硫脲单锅合成3-芳基-5-氨基-1,2,4-噻二唑。该方案通过顺序的碱基介导的亲核加成消除反应和N 2 S键形成的I 2介导的氧化偶联进行。
    DOI:
    10.1002/ejoc.201800670
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文献信息

  • Inhibitors of histone deacetylase
    申请人:——
    公开号:US20020177594A1
    公开(公告)日:2002-11-28
    Compounds having the formula 1 or therapeutically acceptable salts thereof, are histone deacetylase (HDAC) inhibitors. Preparation of the compounds, compositions containing the compounds, and treatment of diseases using the compounds are disclosed.
    具有以下化学式的化合物或其治疗上可接受的盐是组蛋白去乙酰化酶(HDAC)抑制剂。本文揭示了该化合物的制备、含有该化合物的组合物以及使用该化合物治疗疾病的方法。
  • Positive allosteric modulators of the nicotinic acetylcholine receptor
    申请人:——
    公开号:US20030236287A1
    公开(公告)日:2003-12-25
    The invention provides compounds of Formula I: 1 These compounds may be in the form of pharmaceutical salts or compositions, may be in pure enantiomeric form or racemic mixtures, and are useful in pharmaceuticals used to treat diseases or conditions in which &agr;7 nAChR is known to be involved.
    这项发明提供了I式化合物: 这些化合物可以是药用盐或组合物的形式,可以是纯对映体形式或混合物,对治疗已知涉及α7 nAChR的疾病或症状的药物非常有用。
  • Thrombopoietin Receptor Agonists
    申请人:Reiter Lawrence A.
    公开号:US20080076771A1
    公开(公告)日:2008-03-27
    A compound of the formula (I) useful as promoters of thrombopoiesis and megakaryocytopoiesis, wherein A, B, D, E, W, X, Y, Z, R 1 and R 2 are defined as above.
    一种化合物,其化学式为(I),可用作促进血小板生成和巨核细胞生成的促进剂,其中A、B、D、E、W、X、Y、Z、R1和R2如上所定义。
  • 2-(benzimidazol-1-yl)-acetamide bisaryl derivatives
    申请人:Palin Ronald
    公开号:US20070112034A1
    公开(公告)日:2007-05-17
    The invention relates to 2-(benzimidazol-1-yl)-acetamide bisaryl derivative having the general Formula I wherein n is 0 or 1; Ar 1 represents a diradical derived from a 5- or-6-membered aromatic ring, optionally comprising 1-3 heteroatoms selected from N, O and S, said ring being optionally substituted with (C 1-4 )alkyl, (C 1-4 )alkyloxy, halogen, CF 3 or cyano; Ar 2 represents a 6-membered aryl ring, optionally comprising 1-3 nitrogen atoms, said ring being optionally substituted with 1-3 substituents selected from (C 1-4 )alkyl (optionally substituted with 1 or more halogens), (C 1-4 )alkyloxy (optionally substituted with 1 or more halogens), di(C 1-4 )alkylamino, halogen, CF 3 or cyano; or a pharmaceutically acceptable salt thereof; to pharmaceutical compositions comprising the same and to the use of said 2-(benzimidazol-1-yl)-acetamide bisaryl derivatives in the treatment of TRPV1 mediated disorders.
    本发明涉及具有通式I的2-(苯并咪唑-1-基)-乙酰胺双芳基衍生物 其中n为0或1;Ar 1 代表来自5或6元芳环的二自由基,可选地包含1-3个选自N、O和S的杂原子,所述环可选地被(C 1-4 )烷基、(C 1-4 )烷氧基、卤素、CF 3 或腈基取代;Ar 2 代表一个6元芳环,可选地包含1-3个氮原子,所述环可选地被1-3个选自( C 1-4 )烷基(可选地被1个或更多卤素取代)、(C 1-4 )烷氧基(可选地被1个或更多卤素取代)、二(C 1-4 )烷基氨基、卤素、CF 3 或腈基的取代基取代;或其药用盐;涉及含有该化合物的药物组合物,以及使用该2-(苯并咪唑-1-基)-乙酰胺双芳基衍生物治疗TRPV1介导的疾病。
  • SULFENAMIDES AS FLAME RETARDANTS
    申请人:SONGWON INTERNATIONAL AG
    公开号:US20160289566A1
    公开(公告)日:2016-10-06
    The present invention is in the field of flame retardants and relates to use of sulfenamides as flame retardants, in particular in polymeric substrates.
    本发明属于阻燃剂领域,涉及将硫代酰胺用作阻燃剂,特别是在聚合物基材中的使用。
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
hnmr
mass
cnmr
ir
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  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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(βS)-β-氨基-4-(4-羟基苯氧基)-3,5-二碘苯甲丙醇 (S)-(-)-7'-〔4(S)-(苄基)恶唑-2-基]-7-二(3,5-二-叔丁基苯基)膦基-2,2',3,3'-四氢-1,1-螺二氢茚 (S)-盐酸沙丁胺醇 (S)-3-(叔丁基)-4-(2,6-二甲氧基苯基)-2,3-二氢苯并[d][1,3]氧磷杂环戊二烯 (S)-2,2'-双[双(3,5-三氟甲基苯基)膦基]-4,4',6,6'-四甲氧基联苯 (S)-1-[3,5-双(三氟甲基)苯基]-3-[1-(二甲基氨基)-3-甲基丁烷-2-基]硫脲 (R)富马酸托特罗定 (R)-(-)-盐酸尼古地平 (R)-(+)-7-双(3,5-二叔丁基苯基)膦基7''-[((6-甲基吡啶-2-基甲基)氨基]-2,2'',3,3''-四氢-1,1''-螺双茚满 (R)-3-(叔丁基)-4-(2,6-二苯氧基苯基)-2,3-二氢苯并[d][1,3]氧杂磷杂环戊烯 (R)-2-[((二苯基膦基)甲基]吡咯烷 (N-(4-甲氧基苯基)-N-甲基-3-(1-哌啶基)丙-2-烯酰胺) (5-溴-2-羟基苯基)-4-氯苯甲酮 (5-溴-2-氯苯基)(4-羟基苯基)甲酮 (5-氧代-3-苯基-2,5-二氢-1,2,3,4-oxatriazol-3-鎓) (4S,5R)-4-甲基-5-苯基-1,2,3-氧代噻唑烷-2,2-二氧化物-3-羧酸叔丁酯 (4-溴苯基)-[2-氟-4-[6-[甲基(丙-2-烯基)氨基]己氧基]苯基]甲酮 (4-丁氧基苯甲基)三苯基溴化磷 (3aR,8aR)-(-)-4,4,8,8-四(3,5-二甲基苯基)四氢-2,2-二甲基-6-苯基-1,3-二氧戊环[4,5-e]二恶唑磷 (2Z)-3-[[(4-氯苯基)氨基]-2-氰基丙烯酸乙酯 (2S,3S,5S)-5-(叔丁氧基甲酰氨基)-2-(N-5-噻唑基-甲氧羰基)氨基-1,6-二苯基-3-羟基己烷 (2S,2''S,3S,3''S)-3,3''-二叔丁基-4,4''-双(2,6-二甲氧基苯基)-2,2'',3,3''-四氢-2,2''-联苯并[d][1,3]氧杂磷杂戊环 (2S)-(-)-2-{[[[[3,5-双(氟代甲基)苯基]氨基]硫代甲基]氨基}-N-(二苯基甲基)-N,3,3-三甲基丁酰胺 (2S)-2-[[[[[[((1R,2R)-2-氨基环己基]氨基]硫代甲基]氨基]-N-(二苯甲基)-N,3,3-三甲基丁酰胺 (2-硝基苯基)磷酸三酰胺 (2,6-二氯苯基)乙酰氯 (2,3-二甲氧基-5-甲基苯基)硼酸 (1S,2S,3S,5S)-5-叠氮基-3-(苯基甲氧基)-2-[(苯基甲氧基)甲基]环戊醇 (1-(4-氟苯基)环丙基)甲胺盐酸盐 (1-(3-溴苯基)环丁基)甲胺盐酸盐 (1-(2-氯苯基)环丁基)甲胺盐酸盐 (1-(2-氟苯基)环丙基)甲胺盐酸盐 (-)-去甲基西布曲明 龙胆酸钠 龙胆酸叔丁酯 龙胆酸 龙胆紫 龙胆紫 齐达帕胺 齐诺康唑 齐洛呋胺 齐墩果-12-烯[2,3-c][1,2,5]恶二唑-28-酸苯甲酯 齐培丙醇 齐咪苯 齐仑太尔 黑染料 黄酮,5-氨基-6-羟基-(5CI) 黄酮,6-氨基-3-羟基-(6CI) 黄蜡,合成物 黄草灵钾盐