N-甲基-N-苯基硫脲 | 4104-75-0

• 物质功能分类: 化学试剂 - 有机试剂 - 硫脲
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N-甲基-N-苯基硫脲
• 中文别名: N-甲基-N-苯硫脲
• 英文名称: 1-methyl-1-phenylthiourea
• 英文别名: N-Methyl-N-phenyl-thioharnstoff；1-Methyl-1-phenyl-thioharnstoff；N-methyl-N-phenylthiourea
• CAS: 4104-75-0
• 化学式: C₈H₁₀N₂S
• 分子量: 166.247
• InChiKey: MCWZNJNWGQPUGL-UHFFFAOYSA-N

物化性质

• 熔点：
  99 °C
• 沸点：
  267.1±23.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)
• 稳定性/保质期：
  在常温常压下保持稳定

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  61.4
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  6.1
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 危险品标志：
  Xn
• 危险品运输编号：
  UN2811
• 海关编码：
  2930909090
• 包装等级：
  II
• 危险类别：
  6.1
• 储存条件：
  请将产品存放在避光、通风且干燥的地方，并密封保存。

SDS

Name:	n-Methyl-n-phenylthiourea 97% Material Safety Data Sheet
Synonym:
CAS:	4104-75-0

Section 1 - Chemical Product MSDS Name:n-Methyl-n-phenylthiourea 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4104-75-0	N-Methyl-N-phenylthiourea	97%	223-877-3

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# 4104-75-0: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 101 - 103 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: C8H10N2S
Molecular Weight: 166

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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, acids.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4104-75-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-Methyl-N-phenylthiourea - 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 SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 4104-75-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4104-75-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4104-75-0 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：

  N-甲基-N-苯基硫脲 在 乙醇 、 silver nitrate 作用下， 生成 N-甲-N’-苯脲
  参考文献：
  名称：

  Kniphorst, Recueil des Travaux Chimiques des Pays-Bas, 1925, vol. 44, p. 704

  摘要：

  DOI：
• 作为产物：
  描述：

  1-Methyl-1-phenyl-3-ethoxycarbonylthioharnstoff 在 盐酸 作用下， 生成 N-甲基-N-苯基硫脲
  参考文献：
  名称：

  Hartmann,H.; Reuther,I., Journal fur praktische Chemie (Leipzig 1954), 1973, vol. 315, p. 144 - 148

  摘要：

  DOI：

文献信息

• Substituted <i>N</i>-Phenylisothioureas:  Potent Inhibitors of Human Nitric Oxide Synthase with Neuronal Isoform Selectivity
  作者：Barry G. Shearer、Shuliang Lee、Jeffrey A. Oplinger、Lloyd W. Frick、Edward P. Garvey、Eric S. Furfine

  DOI：10.1021/jm960785c

  日期：1997.6.1

  has been found to be a potent inhibitor of both the human constitutive and inducible isoforms of nitric oxide synthase. A series of substituted N-phenylisothiourea analogues was synthesized to investigate the structure-activity relationship of this class of inhibitor. Each analogue was evaluated for human isoform selectivity. One analogue, S-ethyl N-[4-(trifluoromethyl)phenyl]isothiourea (39), exhibited

  已经发现S-乙基N-苯基异硫脲（4）是一氧化氮合酶的人组成型和诱导型同工型的有效抑制剂。合成了一系列取代的N-苯基异硫脲类似物，以研究这类抑制剂的构效关系。评价每种类似物的人同工型选择性。一种类似物S-乙基N- [4-（三氟甲基）苯基]异硫脲（39）对神经元同工型的诱导选择性和对内皮衍生的组成型同工型的选择性分别为115倍和29倍。研究表明，取代的N-苯基异硫脲39与L-精氨酸竞争性结合。
• PYRROLO- AND THIAZOLO-PYRIDINE COMPOUNDS, AND METHODS OF USE THEREOF
  申请人：DENG Shaojiang

  公开号：US20080004309A1

  公开（公告）日：2008-01-03

  The present invention relates to novel compounds capable of modulating the stability and/or activity of hypoxia inducible factor (HIF).

  这项发明涉及一种能够调节缺氧诱导因子（HIF）稳定性和/或活性的新化合物。
• [EN] HETEROARYL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE IN CANCER TREATMENT<br/>[FR] COMPOSÉS HÉTÉROARYLE, COMPOSITIONS ET PROCÉDÉS D'UTILISATION DANS LE TRAITEMENT DU CANCER
  申请人：UNIV LELAND STANFORD JUNIOR

  公开号：WO2009114552A1

  公开（公告）日：2009-09-17

  Provided herein are novel heteroaryl compounds, compositions comprising the compounds, and methods of treatment or prevention comprising administration of the compounds. The compounds are effective in the targeting of cells defective in the von Hippel-Lindau gene and in inducing autophagic cell death. The methods are directed to treating or preventing diseases such as cancer, and in particular cancers resulting from von Hippel-Lindau disease. The compounds of the invention may be administered in combination with another therapeutic agent.

  本文提供了新颖的杂环芳基化合物，包含这些化合物的组合物，以及包括给予这些化合物的治疗或预防方法。这些化合物在靶向冯·希普尔-林道（von Hippel-Lindau）基因缺陷细胞和诱导自噬性细胞死亡方面具有有效性。这些方法旨在治疗或预防癌症等疾病，特别是由冯·希普尔-林道疾病引起的癌症。本发明的化合物可以与另一种治疗剂联合给药。
• Stereoselective or Exclusive Synthesis of Ethyl (Z)-2-(2-Substituted-thiazol-4-yl)pent-2-enoates from Ethyl (E/Z)-2-(2-Bromoacetyl)pent-2-enoate
  作者：Ya-Fei Ji、Jiao-Jiao Zhai、Jian-An Jiang、Shun-Li Zhang、Cheng Chen、Hong-Wei Liu、Dao-Hua Liao

  DOI：10.1055/s-0033-1338954

  日期：——

  cis-configuration formation, and opportunely blocking a potential E/Z isomerization. The practical applicability was highlighted by the synthesis of (Z)-2-(2-tert-butoxycarbonylaminothiazol-4-yl)pent-2-enoic acid, a commercially important side-chain material of cefcapene pivoxil, in a two-step procedure.

  从 (E/Z)-2-(2-溴乙酰基)pent-2 乙基 (E/Z)-2-(2-溴乙酰基)pent-2 制备一系列 (Z)-2-(2-取代-噻唑-4-基)pent-2-enoates 的立体选择性或排他性方法-烯酸酯和硫脲或硫代酰胺的产率很高。这种方法涉及季碳立体控制的顺式构型形成，并适时地阻止潜在的 E/Z 异构化。(Z)-2-(2-tert-butoxycarbonylaminothiazol-4-yl)pent-2-enoic acid，一种商业上重要的cefcapene pivoxil侧链材料，通过两步法合成，突出了实际适用性.
• Synthesis and structure–activity relationships of uracil derived human GnRH receptor antagonists: (R)-3-[2-(2-amino)phenethyl]-1-(2,6-difluorobenzyl)-6-methyluracils containing a substituted thiophene or thiazole at C-5
  作者：Martin W. Rowbottom、Fabio C. Tucci、Patrick J. Connors、Timothy D. Gross、Yun-Fei Zhu、Zhiqiang Guo、Manisha Moorjani、Oscar Acevedo、Lee Carter、Susan K. Sullivan、Qiu Xie、Andrew Fisher、R. Scott Struthers、John Saunders、Chen Chen

  DOI：10.1016/j.bmcl.2004.07.022

  日期：2004.10

  The synthesis of a series of (R)-3-[2-(2-amino)phenethyl]-1-(2,6-difluorobenzyl)-6-methyluracils containing a substituted thiophene or thiazole at C-5 is described. SAR around C-5 of the uracil led to the discovery that a 2-thienyl or (2-phenyl)thiazol-4-yl group is required for optimal receptor binding. The best compound from the series had a binding affinity of 2 nM (K(i)) for the human GnRH receptor

  描述了一系列在C-5处含有取代的噻吩或噻唑的（R）-3- [2-（2-氨基）苯乙基] -1-（2，6-二氟苄基）-6-甲基尿嘧啶的合成。尿嘧啶C-5周围的SAR导致发现最佳受体结合需要2-噻吩基或（2-苯基）噻唑-4-基。该系列中最好的化合物对人GnRH受体的结合亲和力为2 nM（K（i））。还描述了一种新颖且方便的N-1-（2,6-二氟苄基）-6-甲基尿嘧啶的制备方法。