2-吡啶磺酰乙腈 | 170449-34-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 2-吡啶磺酰乙腈
• 英文名称: 2-(pyridin-2-ylsulfonyl)acetonitrile
• 英文别名: 2-pyridylsulfonylacetonitrile；2-pyridinesulphonylacetonitrile；2-Pyridinesulfonylacetonitrile；2-pyridin-2-ylsulfonylacetonitrile
• CAS: 170449-34-0
• 化学式: C₇H₆N₂O₂S
• mdl: MFCD00041443
• 分子量: 182.203
• InChiKey: SAKACXZDAJXBCI-UHFFFAOYSA-N

物化性质

• 熔点：
  77-79°C
• 沸点：
  440.8±41.0 °C(Predicted)
• 密度：
  1.356±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  避免与氧化物和酸接触。

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  79.2
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  3276
• 海关编码：
  2933399090
• 包装等级：
  III
• 危险类别：
  6.1
• 安全说明：
  S22,S36/37
• 危险性防范说明：
  P261,P264,P270,P271,P280,P302+P352,P304+P340,P312,P330,P363,P403,P501
• 危险性描述：
  H302+H312+H332

SDS

Name:	2-(2-Pyridylsulfonyl)acetonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	170449-34-0

Section 1 - Chemical Product MSDS Name:2-(2-Pyridylsulfonyl)acetonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
170449-34-0	2-(2-Pyridylsulfonyl)acetonitrile	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause 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 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# 170449-34-0: 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: odorless - slight
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 75 - 79 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: C7H6N2O2S
Molecular Weight: 182

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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:
Hydrogen cyanide, 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# 170449-34-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(2-Pyridylsulfonyl)acetonitrile - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
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.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 170449-34-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 170449-34-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 170449-34-0 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-吡啶磺酰乙腈 在 dimethyl sulfide borane 作用下， 以 四氢呋喃 为溶剂， 生成 2-(aminoethylsulfonyl)-pyridine
  参考文献：
  名称：

  Optimization and SAR for dual ErbB-1/ErbB-2 tyrosine kinase inhibition in the 6-furanylquinazoline series

  摘要：

  Synthetic modifications on a 6-furanylquinazoline scaffold to optimize the dual ErbB-1/ErbB-2 tyrosine kinase inhibition afforded consistent SAR whereby a 4-(3-fluorobenzyloxy)-3-haloanilino provided the best enzyme potency and cellular selectivity. Changes made to the 6-furanyl group had little impact on the enzyme activity, but appeared to dramatically affect the cellular efficacy. The discovery of lapatinib emerged from this work. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.090
• 作为产物：
  描述：

  2-(吡啶-2-基硫基)乙腈 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 48.58h， 以43%的产率得到2-吡啶磺酰乙腈
  参考文献：
  名称：

  5-取代的(1-Thiolan-2-yl)胞嘧啶作为A的抑制剂。aeolicusandE. 大肠杆菌IspE 激酶：对相似底物结合位点的非常不同的亲和力

  摘要：

  用于类异戊二烯生物合成的非甲羟戊酸途径的酶是开发用于治疗重要传染病的选择性药物的潜在新靶点。该途径被主要的人类病原体使用，例如恶性疟原虫和结核分枝杆菌，但人类不使用。该途径中的第四种酶是激酶 IspE，我们在此报告了来自大肠杆菌和 Aquifex aeolicus 物种的这种酶的新配体的开发和生物学评估，作为致病酶的模型系统。该研究的重点是分析 4-diphosphocytidyl-2-C-methyl-D-erythritol 结合位点的甲基赤藓糖醇口袋。合成了一系列具有越来越多极性取代基的 5-取代的 1-(硫戊环-2-基)胞嘧啶，选择该子袋中可能的水替代品以及配体的高水溶性。体外研究显示对大肠杆菌 IspE 的 IC50 值在微摩尔范围内，但出人意料的是，在生物测试的测量范围内对 A.aeolicus IspE 没有抑制作用。

  DOI：

  10.1002/ejoc.201201454

文献信息

• [EN] 3-SUBSTITUTED 2-AMINO-INDOLE DERIVATIVES<br/>[FR] DÉRIVÉS DE 2-AMINO-INDOLE 3-SUBSTITUÉS
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2015198045A1

  公开（公告）日：2015-12-30

  The present invention provides compounds of formula (I) (Formula (I)) and pharmaceutically acceptable salts thereof, wherein Q, X% X4,X5 X6, X7,R1, R2, R3 and R8 are as defined in the specification, processes for the preparation of such compounds, pharmaceutical compositions containing them and the use of such compounds in therapy.

  本发明提供了公式(I)（公式(I)）的化合物及其药用可接受的盐，其中Q，X，X4，X5，X6，X7，R1，R2，R3和R8如说明书中所定义，这些化合物的制备方法，包含它们的药物组合物以及这些化合物在治疗中的用途。
• Substituted pyrazole derivatives condensed with six-membered heterocyclic rings
  申请人：Bayer Aktiengesellschaft

  公开号：US06743798B1

  公开（公告）日：2004-06-01

  The present invention relates to novel substituted pyrazole derivatives of the general formula (I) in which R1, R2, R3 and A are each as defined, and to processes for their preparation and to their use as medicaments, in particular as medicaments for the treatment of cardiovascular disorders.

  本发明涉及一种新型的取代吡唑衍生物，其通式为（I） 其中R1、R2、R3和A分别如定义所示，并涉及它们的制备过程以及它们作为药物的用途，特别是作为治疗心血管疾病的药物。
• Sulfone–Metal Exchange and Alkylation of Sulfonylnitriles
  作者：Xun Yang、Dinesh Nath、Michael R. Gau、Omar W. Steward、Fraser F. Fleming

  DOI：10.1002/anie.201704028

  日期：2017.6.12

  sulfone–metal exchange is described. Treating substituted 2‐pyridylsulfonylacetonitriles with either BuLi or Bu3MgLi generates metalated nitriles that efficiently intercept a variety of electrophiles to afford quaternary nitriles. The 2‐pyridylsulfone is critical for the sulfone–metal exchange because chelation anchors the organometallic proximal to the electrophilic, tetrasubstituted sulfone to override

  描述了第一次一般的砜-金属交换。用BuLi或Bu 3 MgLi处理取代的2-吡啶基磺酰基乙腈会生成金属化的腈，该腈可有效拦截各种亲电试剂，从而生成季腈。2-吡啶基砜对于砜与金属的交换至关重要，因为螯合将有机金属锚定在亲电子的四取代砜的近端，以克服复合物引起的去质子化。用温和的碱（K 2 CO 3或DBU）烷基化2-吡啶磺酰基乙腈，然后进行砜-金属交换和烷基化，通过三个烷基化作用快速组装季腈，其中只有一个需要有机金属试剂。
• [EN] NOVEL COMPOUNDS FOR TREATMENT OF OBESITY<br/>[FR] NOUVEAUX COMPOSES POUR LE TRAITEMENT DE L'OBESITE
  申请人：NOVO NORDISK AS

  公开号：WO2004101505A1

  公开（公告）日：2004-11-25

  Hydroxyl styrene sulfonyl derivatives of formula (I), in which the variables are as defined in the claims, are provided which are useful in the treatment of obesity.

  提供了式（I）的羟基苯乙烯磺酰衍生物，其中变量如权利要求所定义的那样，这些衍生物在肥胖症的治疗中是有用的。
• Certain acrylonitrile-sulfonamide derivatives
  申请人：Sugen, Inc.

  公开号：US05891917A1

  公开（公告）日：1999-04-06

  The present invention relates to molecules capable of modulating tyrosine signal transduction to prevent and treat cell proliferative disorders or cell differentiation disorders associated with particular tyrosine kinases by inhibiting one or more abnormal tyrosine kinase activities.

  本发明涉及分子，能够调节酪氨酸信号传导，以通过抑制一个或多个异常酪氨酸激酶活性，来预防和治疗与特定酪氨酸激酶相关的细胞增殖紊乱或细胞分化紊乱。

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