2-甲基-4-苯基-5-嘧啶羧酸 | 127958-10-5

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 2-甲基-4-苯基-5-嘧啶羧酸
• 中文别名: 2-甲基-4-苯基-5-嘧啶甲酸
• 英文名称: 2-methyl-4-phenyl-5-pyrimidinecarboxylic acid
• 英文别名: 2-methyl-4-phenyl-pyrimidine-5-carboxylic acid；2-Methyl-4-phenylpyrimidine-5-carboxylic acid
• CAS: 127958-10-5
• 化学式: C₁₂H₁₀N₂O₂
• mdl: MFCD02682072
• 分子量: 214.224
• InChiKey: XKJAQESOTNACHT-UHFFFAOYSA-N

物化性质

• 熔点：
  216-217
• 沸点：
  375.2±22.0 °C(Predicted)
• 密度：
  1.260±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.083
• 拓扑面积：
  63.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36,R36/37/38
• 海关编码：
  2933599090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	2-Methyl-4-phenyl-5-pyrimidinecarboxylic acid, 97% Material Safety Data Sheet
Synonym:
CAS:	127958-10-5

Section 1 - Chemical Product MSDS Name: 2-Methyl-4-phenyl-5-pyrimidinecarboxylic acid, 97% Material Safety Data Sheet
Synonym:

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
127958-10-5	2-Methyl-4-phenyl-5-pyrimidinecarboxyl	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. 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.

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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# 127958-10-5: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 216 - 217 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: C12H10N2O2
Molecular Weight: 214.22

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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, alcohols, bases.
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# 127958-10-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Methyl-4-phenyl-5-pyrimidinecarboxylic acid - 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# 127958-10-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 127958-10-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 127958-10-5 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 5/11/2003 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-甲基-4-苯基-5-嘧啶羧酸 反应 4.0h， 以99%的产率得到2-甲基-4-苯基嘧啶
  参考文献：
  名称：

  Schenone, Pietro; Sansebastiano, Laura; Mosti, Luisa, Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 295 - 305

  摘要：

  DOI：
• 作为产物：
  描述：

  ethyl 2-benzoyl-3-(dimethylamino)acrylate 在 氢氧化钾 、 sodium ethanolate 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 29.0h， 生成 2-甲基-4-苯基-5-嘧啶羧酸
  参考文献：
  名称：

  Schenone, Pietro; Sansebastiano, Laura; Mosti, Luisa, Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 295 - 305

  摘要：

  DOI：

文献信息

• Substituted pyridines having antiangiogenic activity
  申请人：——

  公开号：US20040014744A1

  公开（公告）日：2004-01-22

  Compounds having the formula 1 are angiogenesis inhibitors. Also disclosed are compositions containing the compounds, methods of making the compounds, and methods of treatment using the compounds.

  具有以下化学式的化合物是抑制血管生成的抑制剂。还公开了含有这些化合物的组合物、制备这些化合物的方法以及使用这些化合物进行治疗的方法。
• [EN] NOVEL N-[(PYRIMIDINYLAMINO)PROPANYL]-AND N [(PYRAZINYLAMINO)PROPANYL]ARYLCARBOXAMIDES<br/>[FR] NOUVEAUX N-[(PYRIMIDINYLAMINO)PROPANYL]- ET N [(PYRAZINYLAMINO)PROPANYL]ARYLCARBOXAMIDES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2017178341A1

  公开（公告）日：2017-10-19

  The present invention relates to novel N-[(Pyrimidinylamino)propanyl]- and N-[(Pyrazinylamino)-propanyl]arylcarboxamide derivatives, processes for their preparation, pharmaceutical compositions containing them and their use in therapy, particularly in the treatment or prevention of conditions having an association with the orexin sub-type 1 receptor.

  本发明涉及新颖的N-[(嘧啶基氨基)丙基]-和N-[(吡嗪基氨基)丙基]芳基甲酰胺衍生物，其制备方法，含有它们的药物组合物以及它们在治疗中的应用，特别是在与促觉醒素亚型1受体有关的疾病的治疗或预防中的应用。
• SUBSTITUTED PYRIMIDIN-5-CARBOXAMIDES 281
  申请人：GILL Adrian Liam

  公开号：US20090264401A1

  公开（公告）日：2009-10-22

  A compound of formula (I): and pharmaceutically-acceptable salts thereof wherein the variable groups are defined within; their use in the inhibition of 11βHSD1, processes for making them and pharmaceutical compositions comprising them are also described.

  一种具有化学式（I）的化合物： 及其药用盐，其中变量基团在其中定义；还描述了它们在抑制11βHSD1中的应用，制备它们的方法以及包含它们的药物组合物。
• [EN] PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES<br/>[FR] DÉRIVÉS DE PHÉNÉTHYLAMIDE ET LEURS ANALOGUES HÉTÉROCYCLIQUES
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2010044054A1

  公开（公告）日：2010-04-22

  The invention relates to novel phenethylamide derivatives and their heterocyclic analogues of formula (I), wherein A, B, R1, R2 and R3 are as described in the application, and to the use of such compounds, or of pharmaceutically acceptable salts of such compounds, as medicaments, especially as orexin receptor antagonists.

  这项发明涉及新型苯乙酰胺衍生物及其异环类似物，其化学式为(I)，其中A、B、R1、R2和R3如申请中所述，并且涉及将这种化合物或这种化合物的药用可接受盐用作药物，特别是促进睡眠的药物受体拮抗剂。
• 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES
  申请人：Aissaoui Hamed

  公开号：US20100016401A1

  公开（公告）日：2010-01-21

  The invention relates to 3-aza-bicyclo[3.1.0]hexane derivatives of formula (I) wherein A, B, n, X, and R 1 are as described in the description, and salts thereof, and their use as orexin receptor antagonists.

  这项发明涉及式(I)的3-aza-双环[3.1.0]己烷衍生物，其中A、B、n、X和R1如描述中所述，以及其盐，以及它们作为促进睡眠的荷尔蒙受体拮抗剂的用途。