5-异硫氰酸双环并[2.2.1]庚烯 | 92819-45-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 异硫氰酸盐
• 中文名称: 5-异硫氰酸双环并[2.2.1]庚烯
• 英文名称: Norboneylisothiocyanat
• 英文别名: 5-isothiocyanato-bicyclo[2.2.1]hept-2-ene；bicyclo[2.2.1]hept-5-en-2-ylisothiocyanate；5-Isothiocyanatobicyclo[2.2.1]hept-2-ene
• CAS: 92819-45-9
• 化学式: C₈H₉NS
• mdl: MFCD00122413
• 分子量: 151.232
• InChiKey: NQXLBONFJOFNHD-UHFFFAOYSA-N

物化性质

• 沸点：
  63.5-65 °C(Press: 0.1 Torr)
• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.625
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  UN 2811
• 海关编码：
  2930909090
• 安全说明：
  S26,S36/37/39

SDS

Name:	Bicyclo[2.2.1]hept-5-en-2-yl isothiocyanate 97% Material Safety Data Sheet
Synonym:	5-Norbornene-2-isothiocyanat
CAS:	92819-45-9

Section 1 - Chemical Product MSDS Name:Bicyclo[2.2.1]hept-5-en-2-yl isothiocyanate 97% Material Safety Data Sheet
Synonym:5-Norbornene-2-isothiocyanat

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
92819-45-9	Bicyclo[2.2.1]hept-5-en-2-yl isothiocy	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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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 foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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.
Store under nitrogen.

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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# 92819-45-9: 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: Liquid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C8H9NS
Molecular Weight: 151

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, amines.
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# 92819-45-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Bicyclo[2.2.1]hept-5-en-2-yl isothiocyanate - 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
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 92819-45-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 92819-45-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 92819-45-9 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：

  5-异硫氰酸双环并[2.2.1]庚烯 以10%的产率得到4-(Bicyclo[2.2.1]hept-5-en-2-yl)-1-(3-hydroxybenzoyl)thiosemicarbazide
  参考文献：
  名称：

  4-substituted-1- (arylmethylidene) thiosemicarbazide, 4-substituted-1- (arylcarbonyl) thiosemicarbazide and analogs as activators of caspases and inducers of apoptosis and the use thereof

  摘要：

  本发明涉及可选取代的4-取代-1-(芳基甲基亚胺基)硫脲、4-取代-1-(芳基羰基)硫脲及其类似物，由式I和II表示：其中A1，A2，Q和R1-R3在此定义。本发明还涉及发现具有式I和II的化合物是caspase激活剂和凋亡诱导剂的发现。因此，本发明的caspase激活剂和凋亡诱导剂可用于诱导在出现异常细胞的无控制生长和扩散的各种临床情况中的细胞死亡。

  公开号：

  US20030045581A1
• 作为产物：
  描述：

  硫氰酸 、 2,5-降冰片二烯 以88%的产率得到5-异硫氰酸双环并[2.2.1]庚烯
  参考文献：
  名称：

  Alkyl and aryl isothiocyanates as masked primary amines

  摘要：

  Primary and secondary (but not tertiary) alkyl as well as aryl isothiocyanates react rapidly with 4-methyl-1,2-benzenedithiol (1) in methanol at room temperature, releasing the corresponding amines in good yields. This mild and simple procedure for unmasking amines proceeds chemospecifically with isothiocyanates even in the presence of such normally electrophilic and reactive functionalities as carboxylate ester and N-alkylphthalimide.

  DOI：

  10.1016/s0040-4039(00)92512-7

文献信息

• Novel Antimalarial 9A-Carbamoyl-Aminoalkyl and 9A-Thiocarbamoyl-Aminoalkyl Azalides
  申请人：Bukvic Krajacic Mirjana

  公开号：US20080200404A1

  公开（公告）日：2008-08-21

  Novel 9a-N′-substituted-carbamoyl- and thiocarbamoyl-aminoalkyl-9a-aza-9-deoxo-9-dihydro-9a-homoerythromycin A and 3-O-decladinosyl-9a-aza-9-deoxo-9-dihydro-9a-homoerythromycin A compounds having antimalarial activity are claimed. More particularly, the invention relates to 9a-N′-substituted-carbamoyl- and thiocarbamoyl-β-aminoethyl- or -γ-aminopropyl-9a-aza-9-deoxo-9-dihydro-9a-homoerythromycin A and 3-O-decladinosyl-9a-aza-9-deoxo-9-dihydro-9a-homoerythromycin A compounds and to pharmaceutically acceptable derivatives thereof having antimalarial activity.

  本发明涉及具有抗疟活性的9a-N'-取代-氨基甲酰基和硫代氨基甲酰基-氨基烷基-9a-氮杂-9-去氧-9-二氢-9a-同源红霉素A和3-O-去氯基-9a-氮杂-9-去氧-9-二氢-9a-同源红霉素A化合物。更具体地，该发明涉及具有抗疟活性的9a-N'-取代-氨基甲酰基和硫代氨基甲酰基-β-氨基乙基或-γ-氨基丙基-9a-氮杂-9-去氧-9-二氢-9a-同源红霉素A和3-O-去氯基-9a-氮杂-9-去氧-9-二氢-9a-同源红霉素A化合物及其具有抗疟活性的药用可接受衍生物。
• New compounds
  申请人：Barf Tjeerd

  公开号：US20050239853A1

  公开（公告）日：2005-10-27

  The present invention relates to compounds with the formula (I) wherein R 1 , R 2 , R 3 , X, and Y are as defined herein, and also to pharmaceutical compositions comprising the compounds, as well as to the use of the compounds in medicine and for the preparation of a medicament which acts on the human 11-hydroxysteroid dehydrogenase type 1 enzyme.

  本发明涉及具有式（I）的化合物，其中R1，R2，R3，X和Y的定义如本文所述，以及包含该化合物的药物组合物，以及在医学上使用该化合物以及用于制备作用于人类11-羟基类固醇脱氢酶1型酶的药物的方法。
• 4-substituted-1-(arylmethylidene)thiosemicarbazide, 4-substituted-1-(arylcarbonyl)thiosemicarbazide and analogs as activators of caspases and inducers of apoptosis and the use thereof
  申请人：Cytovia, Inc.

  公开号：US06794400B2

  公开（公告）日：2004-09-21

  The present invention is directed to optionally substituted 4-substituted-1-(arylmethylidene)thiosemicarbazide, 4-substituted-1-(arylcarbonyl)thiosemicarbazide and analogs thereof, represented by the Formulae I and II: wherein A1, A2, Q and R1-R3 are defined herein. The present invention also relates to the discovery that compounds having Formulae I and II are activators of caspases and inducers of apoptosis. Therefore, the activators of caspases and inducers of apoptosis of this invention may be used to induce cell death in a variety of clinical conditions in which uncontrolled growth and spread of abnormal cells occurs.

  本发明涉及可选取代的4-取代-1-(芳基甲基亚硫基)脲、4-取代-1-(芳基羰基)亚硫基脲及其类似物，其化学式分别为I和II：其中A1、A2、Q和R1-R3在此定义。本发明还涉及发现具有化学式I和II的化合物是caspase的激活剂和凋亡诱导剂。因此，本发明的caspase激活剂和凋亡诱导剂可用于在各种临床情况下诱导细胞死亡，其中出现了异常细胞的不受控制的生长和扩散。
• Novel Use
  申请人：Tiden Anna-Karin

  公开号：US20080096929A1

  公开（公告）日：2008-04-24

  There is disclosed the use of a compound of formula (I), (I) wherein X, Y, W and Q are as defined in the specification, and pharmaceutically acceptable salts thereof, in the manufacture of a medicament, for the treatment or prophylaxis of diseases or conditions in which inhibition of the enzyme myeloperoxidase (MPO) is beneficial. Certain novel compounds of formula (I) and pharmaceutically acceptable salts thereof are disclosed, together with processes for their preparation. The compounds of formulae (I) are MPO inhibitors and are thereby particularly useful in the treatment or prophylaxis of neuroinflammatory disorders.

  本发明揭示了一种使用式(I)化合物及其药学上可接受的盐在制备药物方面的应用，用于治疗或预防抑制髓过氧化物酶(MPO)酶有益的疾病或病症。本发明还揭示了某些新型式(I)化合物及其药学上可接受的盐，以及它们的制备过程。式(I)化合物是MPO抑制剂，因此在治疗或预防神经炎性疾病方面特别有用。
• [EN] THIAZOL-COMPOUNDS AS 11-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 INHIBITORS<br/>[FR] COMPOSES THIAZOLE UTILISES EN TANT QU'INHIBITEURS DE LA 11-BETA-HYDROXYSTEROIDE DESHYDROGENASE DE TYPE 1
  申请人：BIOVITRUM AB

  公开号：WO2005075471A3

  公开（公告）日：2005-10-06