4-[(2,2-二甲基丙酰基)氨基]吡啶-3-甲醛 | 86847-71-4

• 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: 4-[(2,2-二甲基丙酰基)氨基]吡啶-3-甲醛
• 中文别名: N-(3-甲酰-4-吡啶基)-2,2-二甲基丙胺；N-(3-甲酰基-4-吡啶)-2,2-二甲基丙酰胺
• 英文名称: N-(3-formylpyridin-4-yl)-2,2-dimethylpropanamide
• 英文别名: N-(3-formylpyridin-4-yl)-2,2-dimethylpropionamide；N-(3-Formyl-4-pyridinyl)-2,2-dimethylpropanamide；N-(3-Formyl-4-pyridyl)-2,2-dimethylpropioamide；N-(3-formylpyridin-4-yl)pivalamide；N-(3-formyl-pyridin-4-yl)-2,2-dimethyl-propionamide
• CAS: 86847-71-4
• 化学式: C₁₁H₁₄N₂O₂
• mdl: MFCD03086208
• 分子量: 206.244
• InChiKey: ICMXCEJBHWHTBH-UHFFFAOYSA-N

物化性质

• 熔点：
  60-63°C
• 沸点：
  406.1±30.0 °C(Predicted)
• 密度：
  1.165±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  59.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933399090
• WGK Germany：
  3
• 危险标志：
  GHS07
• 危险性描述：
  H317,H319
• 危险性防范说明：
  P280,P305 + P351 + P338
• 储存条件：
  2-8°C

SDS

Name:	n-(3-Formyl-4-pyridinyl)-2 2-dimethylpropanamide 97% Material Safety Data Sheet
Synonym:
CAS:	86847-71-4

Section 1 - Chemical Product MSDS Name:n-(3-Formyl-4-pyridinyl)-2 2-dimethylpropanamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
86847-71-4	N-(3-Formyl-4-pyridinyl)-2,2-dimethylp	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Air sensitive.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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.
Store under an inert atmosphere.

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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# 86847-71-4: 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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 60 - 63 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: C11H14N2O2
Molecular Weight: 206.24

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 86847-71-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-(3-Formyl-4-pyridinyl)-2,2-dimethylpropanamide - 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: XI
Risk Phrases:
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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 86847-71-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 86847-71-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 86847-71-4 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-[(2,2-二甲基丙酰基)氨基]吡啶-3-甲醛 在 palladium on activated charcoal sodium hydroxide 、 氢气 作用下， 以 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 18.02h， 生成 diethyl 2-{4-[(2,2-dimethylpropanoyl)amino]pyridin-3-yl}ethanephosphonate
  参考文献：
  名称：

  Inhibition studies with rationally designed inhibitors of the human low molecular weight protein tyrosine phosphatase

  摘要：

  The human low molecular weight protein tyrosine phosphatase (HCPTP) is ubiquitously expressed as two isoforms in a wide range of human cells and may be involved in regulating the metastatic nature of epithelial tumors. A homology model is presented for the HCPTP-B isoform based on known X-ray crystal structures of other low molecular weight PTPs. A comparison of the two isoform structures indicates the possibility of developing isoform-specific inhibitors of HCPTP. Molecular dynamics simulations with CHARMM have been used to study the binding modes of the known adenine effector and phosphate in the active site of both isoforms. This analysis led to the design of the initial lead compound, based on an azaindole ring moiety, which was then also evaluated computationally. A comparison of these simulations indicates the need for a phosphonate group on the indole and provides insight into inhibitor binding modes. Compounds with varying degrees of structural similarity to the azaindole have been synthesized and tested for inhibition with each isoform. These molecular systems were examined with the program AutoDock, and comparisons made with the kinetics and the explicit simulations to validate AutoDock as a screening tool for potential inhibitors. Two compounds were experimentally found to have sub-millimolar inhibition, but the greater solubility of one reinforces the need for experimental testing alongside computational analysis. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.01.042
• 作为产物：
  描述：

  N-(吡啶-4-基)三甲基乙酰胺 在 正丁基锂 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 以69%的产率得到4-[(2,2-二甲基丙酰基)氨基]吡啶-3-甲醛
  参考文献：
  名称：

  Kinase inhibitors

  摘要：

  具有以下化学式的化合物对抑制蛋白激酶很有用。还公开了抑制蛋白激酶的组合物以及在患者中抑制蛋白激酶的方法。

  公开号：

  US20030187026A1

文献信息

• [EN] SUBSTITUTED HETEROCYCLIC AZA DERIVATIVES<br/>[FR] DÉRIVÉS AZA HÉTÉROCYCLIQUES SUBSTITUÉS
  申请人：GRUENENTHAL GMBH

  公开号：WO2013013817A1

  公开（公告）日：2013-01-31

  The invention relates to heterocyclic aza derivatives as vanilloid receptor ligands, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及杂环氮杂基衍生物作为辣椒素受体配体，含有这些化合物的药物组合物，以及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。
• Substituted Heterocyclic Aza Compounds
  申请人：FRANK Robert

  公开号：US20130029961A1

  公开（公告）日：2013-01-31

  Heterocyclic aza compounds as vanilloid receptor ligands, pharmaceutical compositions containing these compounds and also methods of using these compounds for the treatment and/or inhibition of pain and further diseases and/or disorders.

  杂环氮化合物作为辣椒素受体配体，含有这些化合物的药物组合物，以及使用这些化合物用于治疗和/或抑制疼痛以及其他疾病和/或疾病的方法。
• Modified aminoacids, pharmaceuticals containing these compounds and method for their production
  申请人：Dr. Karl Thomae GmbH

  公开号：US06344449B1

  公开（公告）日：2002-02-05

  The present invention relates to modified amino acids of general formula wherein A, Z, X, n, m, R, R2, R3, R4 and R11 are defined as in claims 1 to 5, their tautomers, their diastereomers, their enantiomers, the mixtures thereof and the salts thereof, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, pharmaceutical compositions containing these compounds, the use thereof and processes for preparing them as well as their use for the production and purification of antibodies and as labelled compounds in RIA- and ELISA assays and as diagnostic or analytical aids in neurotransmitter research.

  本发明涉及一般式的改性氨基酸 其中 A、Z、X、n、m、R、R2、R3、R4和R11的定义如权利要求1至5中所述，它们的互变异构体、对映异构体、立体异构体、它们的混合物及其盐，特别是其与无机或有机酸或碱的生理上可接受的盐，含有这些化合物的药物组合物，其用途以及制备它们的过程，以及它们在抗体的生产和纯化中的用途以及在RIA和ELISA测定中作为标记化合物以及在神经递质研究中作为诊断或分析辅助工具的用途。
• Modified amino acids, pharmaceuticals containing these compounds and method for their production
  申请人：——

  公开号：US20010036946A1

  公开（公告）日：2001-11-01

  The present invention relates to modified amino acids of general formula 1 wherein A, Z, X, n, m, R, R 2 , R 3 , R 4 and R 11 are defined as in claims 1 to 5 , their tautomers, their diastereomers, their enantiomers, the mixtures thereof and the salts thereof, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, pharmaceutical compositions containing these compounds, the use thereof and processes for preparing them as well as their use for the production and purification of antibodies and as labelled compounds in RIA- and ELISA assays and as diagnostic or analytical aids in neurotransmitter research.

  本发明涉及一般式1的改良氨基酸，其中A、Z、X、n、m、R、R2、R3、R4和R11如权利要求1至5中所定义，它们的互变异构体、对映异构体、混合物及其盐，特别是其与无机或有机酸或碱的生理上可接受的盐，含有这些化合物的药物组合物，其用途以及用于制备它们的过程，以及它们在抗体的生产和纯化中的用途，以及在RIA和ELISA测定中作为标记化合物以及在神经递质研究中作为诊断或分析辅助工具的用途。
• NOVEL SMALL MOLECULE POTENTIATORS OF METABOTROPIC GLUTAMATE RECEPTORS I
  申请人：Braje Wilfried

  公开号：US20110245232A1

  公开（公告）日：2011-10-06

  The present invention relates to small molecule potentiators of metabotropic receptors, in particular of the mGlu2 receptor. The present invention also relates to the use of these compounds for the prevention or treatment of neurological and psychiatric disorders associated with glutamate dysfunction and diseases in which metabotropic glutamate receptors are involved. The present invention thus provides compounds of formula I wherein X 2 is N or C—R 2 , X 3 is N or C—R 3 , X 4 is N or C—R 4 provided that none or one of X 2 , X 3 or X 4 is N; Y 1 is N, C or C—R 5 , Y 2 is N, C or C—R 6 , Y 3 is N, C or C—R 7 , Y 4 is N, C or C—R 8 provided that only the moiety Y 1 , Y 2 , Y 3 or Y 4 to which Z is bound is C and further provided at most one of Y 1 , Y 2 , Y 3 or Y 4 is N; Z is O, S, S(O), S(O) 2 or NR Z ; Q is CH 2 or CH 2 CH 2 , where one or two of the hydrogen atoms in CH 2 or CH 2 CH 2 may be replaced by halogen, C 1 -C 4 -alkyl or C 1 -C 4 -haloalkyl; R 1 is inter alia hydrogen, halogen, C 1 -C 6 -alkyl, C 1 -C 6 -haloalkyl, C 1 -C 6 -alkoxy, C 1 -C 4 -haloalkoxy, C 3 -C 8 -cycloalkyl, a radical NR 1a R 1b , C-bound 3- to 7-membered, saturated heterocyclyl having 1 or 2 nitrogen atoms and 0 or 1 heteroatoms, selected from O and S, as ring members, aryl, aryl-CH 2 , aryloxy, hetaryl, hetaryloxy or hetaryl-CH 2 , wherein the heterocyclyl, aryl and hetaryl rings ring in the last six radicals themselves are unsubstituted or carry 1, 2, 3, 4 or 5 identical or different radicals R 1c ; R 2 , R 3 and R 4 are, inter alia, selected from hydrogen, halogen, C 1 -C 4 -alkyl, C 1 -C 4 -haloalkyl, C 3 -C 6 -cycloalkyl, C 1 -C 4 -alkoxy, C 1 -C 4 -alkoxy-C 1 -C 4 -alkyl, phenyl, C 1 -C 4 -haloalkoxy, a radical (CH 2 ) n NR′R″; R 5 , R 6 , R 7 , R 8 are, independently of each other, selected from hydrogen, halogen, etc.; R a is C 3 -C 6 -cycloalkyl, C 1 -C 6 -haloalkyl or C 1 -C 6 -alkyl, which is unsubstituted or carries one radical selected from C 1 -C 4 -alkoxy, C 1 -C 4 -haloalkoxy and a radical NR a1 R a2 , R b is hydrogen, halogen or C 1 -C 4 -alkyl; and the N-oxides and the pharmaceutically acceptable salts thereof.

  本发明涉及代谢型受体的小分子增强剂，特别是mGlu2受体的增强剂。本发明还涉及这些化合物的使用，用于预防或治疗与谷氨酸功能障碍有关的神经和精神障碍以及代谢型谷氨酸受体参与的疾病。因此，本发明提供了式I的化合物，其中X2为N或C—R2，X3为N或C—R3，X4为N或C—R4，但X2、X3或X4中没有或只有一个为N；Y1为N、C或C—R5，Y2为N、C或C—R6，Y3为N、C或C—R7，Y4为N、C或C—R8，但只有Y1、Y2、Y3或Y4中的一个Y与Z相连的基团为C且最多只有一个Y为N；Z为O、S、S(O)、S(O)2或NRZ；Q为CH2或CH2CH2，其中CH2或CH2CH2中的一个或两个氢原子可以被卤素、C1-C4烷基或C1-C4卤代烷基取代；R1为氢、卤素、C1-C6烷基、C1-C6卤代烷基、C1-C6烷氧基、C1-C4卤代烷氧基、C3-C8环烷基、基团NR1aR1b、C-连接的3-至7-成员饱和杂环基，其中有1或2个氮原子和0或1个杂原子，选自O和S作为环成员，芳基、芳基-CH2、芳氧基、杂芳基、杂芳氧基或杂芳基-CH2，其中在最后六个基团中的杂环基、芳基和杂芳基环本身未取代或携带1、2、3、4或5个相同或不同的基团R1c；R2、R3和R4等，选自氢、卤素、C1-C4烷基、C1-C4卤代烷基、C3-C6环烷基、C1-C4烷氧基、C1-C4烷氧基-C1-C4-烷基、苯基、C1-C4卤代烷氧基、基团(CH2)nNR′R″；R5、R6、R7和R8独立地选自氢、卤素等；Ra为C3-C6环烷基、C1-C6卤代烷基或C1-C6烷基，未取代或携带选自C1-C4烷氧基、C1-C4卤代烷氧基和基团NRa1Ra2的一个基团；Rb为氢、卤素或C1-C4烷基；以及其N-氧化物和药学上可接受的盐。