(4-甲基-2-苯基-5-嘧啶基)甲醇 | 342405-27-0

• 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: (4-甲基-2-苯基-5-嘧啶基)甲醇
• 英文名称: (4-methyl-2-phenyl-5-pyrimidinyl)methanol
• 英文别名: (4-methyl-2-phenylpyrimidin-5-yl)methanol
• CAS: 342405-27-0
• 化学式: C₁₂H₁₂N₂O
• 分子量: 200.24
• InChiKey: LXJHDOHHZSZIMJ-UHFFFAOYSA-N

物化性质

• 熔点：
  76-78
• 沸点：
  283.2±22.0 °C(Predicted)
• 密度：
  1.169±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：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  46
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933599090
• 安全说明：
  S24/25

SDS

Name:	(4-Methyl-2-phenyl-5-pyrimidinyl)methanol 97% Material Safety Data Sheet
Synonym:
CAS:	342405-27-0

Section 1 - Chemical Product MSDS Name:(4-Methyl-2-phenyl-5-pyrimidinyl)methanol 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
342405-27-0	(4-Methyl-2-phenyl-5-pyrimidinyl)metha	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 342405-27-0: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 76 - 78 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: C12H12N2O
Molecular Weight: 200.24

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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:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 342405-27-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(4-Methyl-2-phenyl-5-pyrimidinyl)methanol - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 342405-27-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 342405-27-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 342405-27-0 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：

  (4-甲基-2-苯基-5-嘧啶基)甲醇 在 四(三苯基膦)钯 、 四溴化碳 、 potassium carbonate 、 三苯基膦 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 32.0h， 生成 2-((4S,5S)-4-methyl-1-(4-((4-methyl-2-phenylpyrimidin-5-yl)methyl)phenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl)acetonitrile
  参考文献：
  名称：

  [EN] DIHYDROPYRAZOLE GPR40 MODULATORS
  [FR] MODULATEURS DIHYDROPYRAZOLES DE GPR40

  摘要：

  本发明提供了化合物的公式(I)：或其立体异构体，或其药学上可接受的盐，其中所有变量均如本文所定义。这些化合物是GPR40 G蛋白偶联受体调节剂，可用作药物。

  公开号：

  WO2014078608A1

文献信息

• [EN] TREATMENT OR PROPHYLAXIS OF PROLIFERATIVE CONDITIONS<br/>[FR] TRAITEMENT OU PROPHYLAXIE D'ÉTATS PROLIFÉRATIFS
  申请人：UNIV DUNDEE

  公开号：WO2010125350A1

  公开（公告）日：2010-11-04

  The invention relates to novel compounds for use in the treatment or prophylaxis of cancers and other proliferative conditions that are for example characterized by cells that express cytochrome P450 1B1 (CYP1B1) and allelic variants thereof. The invention also provides pharmaceutical compositions comprising one or more such compounds for use in medical therapy, for example in the treatment of prophylaxis of cancers or other proliferative conditions, as well as methods for treating cancers or other conditions in human or non-human animal patients. The invention also provides methods for identifying novel compounds for use in the treatment of prophylaxis of cancers and other proliferative conditions that are for example characterized by cells that express CYP1 B1 and allelic variants thereof. The invention also provides a method for determining the efficacy of a compound of the invention in treating cancer.

  该发明涉及用于治疗或预防癌症和其他增殖性疾病的新化合物，例如这些疾病的特征是细胞表达细胞色素P450 1B1（CYP1B1）及其等位基因变体。该发明还提供包含一种或多种此类化合物的药物组合物，用于医学治疗，例如用于治疗或预防癌症或其他增殖性疾病，以及用于治疗人类或非人类动物患者的癌症或其他疾病的方法。该发明还提供用于识别用于治疗或预防癌症和其他增殖性疾病的新化合物的方法，例如这些疾病的特征是细胞表达CYP1B1及其等位基因变体。该发明还提供一种用于确定该发明中化合物治疗癌症的疗效的方法。
• SUBSTITUTED PYRAZOLE DERIVATIVES
  申请人：ITO Mitsuhiro

  公开号：US20090270359A1

  公开（公告）日：2009-10-29

  The present invention provides a novel pyrazole derivative and an androgen receptor antagonist containing the derivative. The present invention provides a compound represented by the formula (I′) wherein R 1 is a hydrogen atom, a group via a carbon atom, a group via a nitrogen atom, a group via an oxygen atom, or a group via a sulfur atom; R 2 is a phenyl group having cyano (the phenyl group may further have substituent(s) other than cyano); R 3 is a hydrogen atom, a group via a carbon atom, a group via a nitrogen atom, a group via an oxygen atom, or a group via a sulfur atom; R 4 is a cyclic group optionally having substituent(s); and X is methylene optionally having substituent(s), or CO, or a salt thereof.

  本发明提供一种新型吡唑衍生物和含有该衍生物的雄激素受体拮抗剂。本发明提供一种由下式表示的化合物(I′)：其中R1是氢原子、通过碳原子的基团、通过氮原子的基团、通过氧原子的基团或通过硫原子的基团；R2是苯基，带有氰基（苯基可能还有除氰基之外的取代基）；R3是氢原子、通过碳原子的基团、通过氮原子的基团、通过氧原子的基团或通过硫原子的基团；R4是可选地带有取代基的环状基团；X是亚甲基，可选地带有取代基，或CO，或其盐。
• SUBSTITUTED PYRAZOLE DERIVATIVE
  申请人：Ito Mitsuhiro

  公开号：US20100227846A1

  公开（公告）日：2010-09-09

  The present invention provides a novel pyrazole derivative and an androgen receptor antagonist containing the derivative. The present invention provides a compound represented by the formula (I′) wherein R 1 is a hydrogen atom, a group via a carbon atom, a group via a nitrogen atom, a group via an oxygen atom, or a group via a sulfur atom; R 2 is a phenyl group having cyano (the phenyl group may further have substituent(s) other than cyano); R 3 is a hydrogen atom, a group via a carbon atom, a group via a nitrogen atom, a group via an oxygen atom, or a group via a sulfur atom; R 4 is a cyclic group optionally having substituent(s); and X is methylene optionally having substituent(s), or CO, or a salt thereof.

  本发明提供了一种新的吡唑衍生物和含有该衍生物的雄激素受体拮抗剂。本发明提供了一种由式(I')表示的化合物，其中R1是氢原子，通过碳原子的基团，通过氮原子的基团，通过氧原子的基团或通过硫原子的基团; R2是具有氰基的苯基（苯基可以进一步具有除氰基以外的取代基）; R3是氢原子，通过碳原子的基团，通过氮原子的基团，通过氧原子的基团或通过硫原子的基团; R4是可选地具有取代基的环状基团; X是可选地具有取代基的亚甲基，或CO，或其盐。
• TREATMENT OR PROPHYLAXIS OF PROLIFERATIVE CONDITIONS
  申请人：Everett Steven Albert

  公开号：US20120190639A1

  公开（公告）日：2012-07-26

  The invention relates to novel compounds for use in the treatment or prophylaxis of cancers and other proliferative conditions that are for example characterized by cells that express cytochrome P450 1B1 (CYP1B1) and allelic variants thereof. The invention also provides pharmaceutical compositions comprising one or more such compounds for use in medical therapy, for example in the treatment of prophylaxis of cancers or other proliferative conditions, as well as methods for treating cancers or other conditions in human or non-human animal patients. The invention also provides methods for identifying novel compounds for use in the treatment of prophylaxis of cancers and other proliferative conditions that are for example characterized by cells that express CYP1 B1 and allelic variants thereof. The invention also provides a method for determining the efficacy of a compound of the invention in treating cancer.

  本发明涉及新型化合物，用于治疗或预防癌症和其他增生性疾病，例如其细胞表达细胞色素P450 1B1（CYP1B1）及其等位基因变异的疾病。本发明还提供了含有一种或多种这样的化合物的制药组合物，用于医学治疗，例如治疗癌症或其他增生性疾病的预防或治疗，以及用于治疗人类或非人类动物患者的癌症或其他疾病的方法。本发明还提供用于鉴定用于治疗或预防表达CYP1B1及其等位基因变异的细胞的癌症和其他增生性疾病的新型化合物的方法。本发明还提供了一种用于确定本发明的化合物在治疗癌症方面的功效的方法。
• Treatment or prophylaxis of proliferative conditions
  申请人：University Court of The University of Dundee

  公开号：EP2857018A1

  公开（公告）日：2015-04-08

  The invention relates to novel compounds for use in the treatment or prophylaxis of cancers and other proliferative conditions that are for example characterized by cells that express cytochrome P450 1 B1 (CYP1B1) and allelic variants thereof. The invention also provides pharmaceutical compositions comprising one or more such compounds for use in medical therapy, for example in the treatment of prophylaxis of cancers or other proliferative conditions, as well as methods for treating cancers or other conditions in human or non-human animal patients. The invention also provides methods for identifying novel compounds for use in the treatment of prophylaxis of cancers and other proliferative conditions that are for example characterized by cells that express CYP1 B1 and allelic variants thereof. The invention also provides a method for determining the efficacy of a compound of the invention in treating cancer.

  本发明涉及用于治疗或预防癌症和其他增殖性疾病的新型化合物，这些癌症和其他增殖性疾病的特征是细胞表达细胞色素P450 1 B1（CYP1B1）及其等位变体。本发明还提供了包含一种或多种此类化合物的药物组合物，用于医学治疗，例如用于治疗预防癌症或其他增殖性病症，以及用于治疗人类或非人类动物患者的癌症或其他病症的方法。本发明还提供了鉴定新型化合物的方法，这些化合物可用于治疗例如以表达 CYP1 B1 及其等位基因变体的细胞为特征的癌症和其他增殖性疾病的预防。本发明还提供了一种确定本发明化合物治疗癌症疗效的方法。