4-甲基苯硫酸氢氯酸嘧啶 | 4393-16-2

• 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 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-甲基苯硫酸氢氯酸嘧啶
• 中文别名: 4-(甲磺酰基)苄胺盐酸盐；4-甲磺酰基苄胺；4-甲基磺酰基苄胺盐酸盐；4-甲磺酰基苯甲胺；4-甲砜基苄胺
• 英文名称: p-methanesulfonylbenzyl amine
• 英文别名: p-methylsulfonylbenzyl amine；(4-(methylsulfonyl)phenyl)methanamine；4-(Methylsulfonyl)benzylamine；(4-methylsulfonylphenyl)methanamine
• CAS: 4393-16-2
• 化学式: C₈H₁₁NO₂S
• mdl: MFCD06213173
• 分子量: 185.247
• InChiKey: VMNXLLDFGVEBLE-UHFFFAOYSA-N

物化性质

• 熔点：
  269-277 °C
• 沸点：
  370℃
• 密度：
  1.225
• 闪点：
  178℃
• 最大波长(λmax)：
  261nm(EtOH)(lit.)
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与不相容的材料接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  68.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S24/25,S26
• 危险类别码：
  R36,R22
• 海关编码：
  2921499090
• 危险性防范说明：
  P264,P280,P302+P352+P332+P313+P362+P364,P305+P351+P338+P337+P313
• 危险性描述：
  H315,H319
• 储存条件：
  密封储存，宜存放在阴凉、干燥的库房中。

SDS

Name:	4-Methylsulphonylbenzylamine hydrochloride 95+% Material Safety Data Sheet
Synonym:
CAS:	4393-16-2

Section 1 - Chemical Product MSDS Name:4-Methylsulphonylbenzylamine hydrochloride 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4393-16-2	4-methylsulphonylbenzylamine hydrochlo	95+	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause digestive tract disturbances. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4393-16-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 272.00 - 274.00 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: soluble
Specific Gravity/Density:
Molecular Formula: C8H11NO2S.HCl
Molecular Weight: 221.71

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures. Stability unknown.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4393-16-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-methylsulphonylbenzylamine hydrochloride - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 4393-16-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4393-16-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4393-16-2 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-甲基苯硫酸氢氯酸嘧啶 在 叔丁基过氧化氢 、 4-phenylnaphthalene-1,2-dione 、 四丁基碘化铵 作用下， 以 水 、 乙腈 为溶剂， 反应 48.0h， 生成 4-甲砜基苯甲酸
  参考文献：
  名称：

  通过串联邻萘醌催化和 TBHP 促进的氧化序列将伯胺一锅直接氧化成羧酸

  摘要：

  胺到羧酸的串联氧化序列是通过o -NQ 催化的胺有氧氧化成亚胺，然后是自由基引发的 TBHP 促进的亚胺中间体氧化。从机制上讲，通过 TBAI 的帮助促进了o- NQ 催化剂体系的选择性亚胺形成，这在随后 TBHP 促进的亚胺衍生物氧化以将亚胺分解为醛和胺中也很关键。反过来，释放的胺重新进入o - NQ 催化循环以产生亚胺中间体。

  DOI：

  10.1002/chem.202103450
• 作为产物：
  描述：

  4-(甲砜基)苄胺盐酸盐 在 potassium carbonate 作用下， 以 水 为溶剂， 生成 4-甲基苯硫酸氢氯酸嘧啶
  参考文献：
  名称：

  Methods and compositions for treating amyloid-related diseases

  摘要：

  描述了用于治疗或预防与淀粉样蛋白相关疾病的方法、化合物、药物组合物和试剂盒。

  公开号：

  US20060223855A1
• 作为试剂：
  描述：

  2-(2-甲基-1H-吡咯并[2,3-b]吡啶-3-基)乙酸甲酯 、 4-甲基苯硫酸氢氯酸嘧啶 在 4-甲基苯硫酸氢氯酸嘧啶 作用下， 以45的产率得到[1-(4-methanesulfonylbenzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]acetic acid methyl ester
  参考文献：
  名称：

  Bioorg. Med. Chem. Lett. 2009, 19, 4794-4798

  摘要：

  DOI：

文献信息

• [EN] SUBSTITUTED 4-PYRIDONES AND THEIR USE AS INHIBITORS OF NEUTROPHIL ELASTASE ACTIVITY<br/>[FR] 4-PYRIDONES SUBSTITUÉES ET LEUR UTILISATION COMME INHIBITEURS DE L'ACTIVITÉ DE L'ÉLASTASE NEUTROPHILE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2014029831A1

  公开（公告）日：2014-02-27

  This invention relates to substituted 4-pyridones of formula 1 and their use as inhibitors of neutrophil elastase activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of pulmonary, gastrointestinal and genitourinary diseases, inflammatory diseases of the skin and the eye and other auto-immune and allergic disorders, allograft rejection, and oncological diseases.

  这项发明涉及式1的取代4-吡啶酮及其作为中性粒细胞弹性蛋白酶活性抑制剂的用途，含有这些化合物的药物组合物，以及将其用作治疗和/或预防肺部、胃肠道和泌尿系统疾病、皮肤和眼部炎症性疾病以及其他自身免疫和过敏性疾病、移植物排斥和肿瘤性疾病的药剂的方法。
• SUBSTITUTED 4-PYRIDONES AND THEIR USE AS INHIBITORS OF NEUTROPHIL ELASTASE ACTIVITY
  申请人：OOST Thorsten

  公开号：US20140057916A1

  公开（公告）日：2014-02-27

  This invention relates to substituted 4-pyridones of formula 1 and their use as inhibitors of neutrophil elastase activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of pulmonary, gastrointestinal and genitourinary diseases, inflammatory diseases of the skin and the eye and other auto-immune and allergic disorders, allograft rejection, and oncological diseases.

  这项发明涉及式1的取代4-吡啶酮及其作为中性粒细胞弹性蛋白酶活性抑制剂的用途，包含这些化合物的药物组合物，以及将其用作治疗和/或预防肺部、胃肠道和泌尿系统疾病、皮肤和眼睛的炎症性疾病以及其他自身免疫和过敏性疾病、移植物排斥反应和肿瘤性疾病的药剂的方法。
• [EN] PROLYL HYDROXYLASE INHIBITORS<br/>[FR] INHIBITEURS DE LA PROLYL HYDROXYLASE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2010059549A1

  公开（公告）日：2010-05-27

  The invention described herein relates to certain 2,4-dioxo-l,2,3,4-tetrahydro-7- quinazolinecarboxamide derivatives of formula (I) which are antagonists of HIF prolyl hydroxylases and are useful for treating diseases benefiting from the inhibition of this enzyme, anemia being one example.

  本发明涉及某些公式（I）的2,4-二氧代-1,2,3,4-四氢-7-喹唑啉羧酰胺衍生物，这些衍生物是HIF脯氨酸羟化酶的拮抗剂，对于治疗受益于抑制该酶的疾病是有用的，贫血就是一个例子。
• [EN] SUBSTITUTED BICYCLIC DIHYDROPYRIMIDINONES AND THEIR USE AS INHIBITORS OF NEUTROPHIL ELASTASE ACTIVITY<br/>[FR] DIHYDROPYRIMIDINONES BICYCLIQUES SUBSTITUÉES ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'ACTIVITÉ ÉLASTASE DE NEUTROPHILES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2014135414A1

  公开（公告）日：2014-09-12

  This invention relates to substituted bicyclic dihydropyrimidinones of formula (1) and their use as inhibitors of neutrophil elastase activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of pulmonary, gastrointestinal and genitourinary diseases, inflammatory diseases of the skin and the eye and other autoimmune and allergic disorders, allograft rejection, and oncological diseases.

  这项发明涉及式（1）的取代双环二氢嘧啶酮及其作为中性粒细胞弹性蛋白酶活性抑制剂的用途，含有这些化合物的药物组合物，以及将其用作治疗和/或预防肺部、胃肠道和泌尿系统疾病、皮肤和眼睛的炎症性疾病以及其他自身免疫和过敏性疾病、移植物排斥反应和肿瘤性疾病的药剂的方法。
• Fused azabicyclic compounds that inhibit vanilloid receptor subtype 1 (VR1) receptor
  申请人：——

  公开号：US20040157849A1

  公开（公告）日：2004-08-12

  Compounds of formula (I) 1 are novel VR1 antagonists that are useful in treating pain, inflammatory thermal hyperalgesia, urinary incontinence and bladder overactivity.

  式（I）的化合物是新颖的VR1拮抗剂，可用于治疗疼痛、炎症性热性过敏、尿失禁和膀胱过度活动。