3-氯-N,2-二甲基苯胺 | 41456-52-4

• 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: 3-氯-N,2-二甲基苯胺
• 英文名称: 3-chloro-N,2-dimethylaniline
• 英文别名: 3-chloro-N,2-dimethylbenzenamine
• CAS: 41456-52-4
• 化学式: C₈H₁₀ClN
• mdl: MFCD10687534
• 分子量: 155.627
• InChiKey: XAEPSTFCZJTYLE-UHFFFAOYSA-N

物化性质

• 沸点：
  248.9±20.0 °C(Predicted)
• 密度：
  1.134±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2921430090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Chloro-N,2-dimethylaniline
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Chloro-N,2-dimethylaniline
CAS number: 41456-52-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H10ClN
Molecular weight: 155.6

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氯-N,2-二甲基苯胺 在 吡啶 、 三氯化铝 作用下， 以 乙酸乙酯 为溶剂， 反应 1.0h， 生成 7-chloro-1,8-dimethylquinolin-2(1H)-one
  参考文献：
  名称：

  Relaxation Processes in Aromatic Methyl Groups. II. Methyl-Methyl Nuclear Overhauser Enhancements

  摘要：

  我们制备了一系列在杂芳香族框架上配置了正交和周交甲基的化合物，并测量了它们的 T1 值和甲基-甲基 Overhauser 效应。大多数 n.O.e .值≤6%，但有两个例子的甲基两侧的值分别为 9%（6-羟基-4,4,5,7-四甲基-3,4-二氢-2H-苯并吡喃-2-酮）和 15%（1,4,5,8,9-五甲基咔唑）。

  DOI：

  10.1071/ch9900741
• 作为产物：
  描述：

  3-氯-2-甲基苯胺 在 镍 氢气 作用下， 以 乙醇 为溶剂， 100.0 ℃ 、6.89 MPa 条件下， 反应 0.5h， 生成 3-氯-N,2-二甲基苯胺
  参考文献：
  名称：

  Relaxation Processes in Aromatic Methyl Groups. II. Methyl-Methyl Nuclear Overhauser Enhancements

  摘要：

  我们制备了一系列在杂芳香族框架上配置了正交和周交甲基的化合物，并测量了它们的 T1 值和甲基-甲基 Overhauser 效应。大多数 n.O.e .值≤6%，但有两个例子的甲基两侧的值分别为 9%（6-羟基-4,4,5,7-四甲基-3,4-二氢-2H-苯并吡喃-2-酮）和 15%（1,4,5,8,9-五甲基咔唑）。

  DOI：

  10.1071/ch9900741

文献信息

• [EN] 2,4-DIAMINO-1,3,5-TRIAZINE AND 4, 6-DIAMINO-PYRIMIDINE DERIVATIVES AND THEIR USE AS AGGRECANASE INHIBITORS<br/>[FR] DÉRIVÉS DE 2,4-DIAMINO-1,3,5-TRIAZINE ET DE 4,6-DIAMINO-PYRIMIDINE ET LEUR EMPLOI EN TANT QU'INHIBITEURS D'AGGRÉCANASE
  申请人：PRAECIS PHARM INC

  公开号：WO2010085246A1

  公开（公告）日：2010-07-29

  The invention is directed to compounds of formula (I): that modulate, e.g., inhibit, aggrecanase proteolytic activity, which is implicated in joint diseases including osteoarthritis, joint injury, reactive arthritis, acute pyrophosphate arthritis, psoriatic arthritis, and rheumatoid arthritis. The current invention also relates to processes for making the compounds of the invention and to pharmaceutical compositions containing these compounds. The present invention further provides methods of treating diseases associated with aggrecanase activity, e.g., osteoarthritis and other joint diseases, using the compounds of the invention.

  该发明涉及式(I)的化合物，可调节例如抑制聚集素酶蛋白酶活性，该活性与关节疾病有关，包括骨关节炎、关节损伤、反应性关节炎、急性焦磷酸盐性关节炎、银屑病性关节炎和类风湿性关节炎。该发明还涉及制备该发明化合物的方法以及含有这些化合物的药物组合物。本发明进一步提供使用该发明化合物治疗与聚集素酶活性相关的疾病的方法，例如骨关节炎和其他关节疾病。
• P(III)/P(V)-Catalyzed Methylamination of Arylboronic Acids and Esters: Reductive C–N Coupling with Nitromethane as a Methylamine Surrogate
  作者：Gen Li、Ziyang Qin、Alexander T. Radosevich

  DOI：10.1021/jacs.0c08035

  日期：2020.9.23

  installation of the methylamino group to (hetero)aromatic boronic acids and esters. This method also provides for a unified synthetic approach to isotopically-labeled N-methylanilines from various stable isotopologues of nitromethane (i.e. CD3NO2, CH315NO2 and 13CH3NO2), revealing this easy-to-handle compound as an versatile precursor for the direct installation of the methylamino group.

  报道了通过有机磷催化的 CN 与芳基硼酸衍生物偶联直接还原 N-芳基化硝基甲烷。该方法通过小环有机磷基催化剂（1,2,2,3,4,4-六甲基磷烷 P-氧化物）和温和的末端还原剂氢硅烷的作用来驱动甲氨基的选择性安装，以（杂)芳族硼酸和酯。该方法还为从硝基甲烷的各种稳定同位素体（即 CD3NO2、CH315NO2 和 13CH3NO2）中同位素标记的 N-甲基苯胺提供了一种统一的合成方法，揭示了这种易于处理的化合物是直接安装甲基氨基的通用前体团体。
• [EN] COMPOUNDS FOR INHIBITING THE INTERACTION OF BCL2 WITH BINDING PARTNERS<br/>[FR] COMPOSÉS POUR INHIBER L'INTERACTION DE BCL-2 AVEC DES PARTENAIRES DE LIAISON
  申请人：NOVARTIS AG

  公开号：WO2013096055A1

  公开（公告）日：2013-06-27

  The present invention relates to compounds of formula I: in which R1, R2, R3 and R4 are as defined in the Summary of the Invention. Compounds of formula I are capable of disrupting the BCL-2 interations with proteins containing a BH3 domain. Disrupting this interaction can restore the anti-apoptotic function of BCL-2 in cancer cells and tumor tissue expressing BCL-2. The invention further provides a process for the preparation of compounds of the invention, pharmaceutical preparations comprising such compounds and methods of using such compounds in the treatment of cancerous diseases.

  本发明涉及公式I的化合物：其中R1、R2、R3和R4如发明摘要中所定义。公式I的化合物能够干扰BCL-2与含有BH3结构域蛋白质的相互作用。干扰这种相互作用可以恢复BCL-2在表达BCL-2的癌细胞和肿瘤组织中的抗凋亡功能。该发明还提供了一种制备该发明化合物的方法，包括这种化合物的药物制剂以及在治疗癌症性疾病中使用这种化合物的方法。
• [EN] HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS<br/>[FR] BIOCATALYSEURS DE NITRATION AUTO-SUFFISANTS HAUTEMENT ACTIFS
  申请人：UNIV FLORIDA

  公开号：WO2018081456A1

  公开（公告）日：2018-05-03

  The disclosure relates to the field of fusion proteins. In some aspects, the disclosure relates to artificial fusion proteins comprising cytochrome P450 enzymes linked to reductase enzymes and uses thereof. In some aspects, the disclosure relates to compounds produced by artificial cytochrome P450 enzymes.

  该披露涉及融合蛋白的领域。在某些方面，该披露涉及人工融合蛋白，其中包括与还原酶酶相连的细胞色素P450酶，并其用途。在某些方面，该披露涉及由人工细胞色素P450酶产生的化合物。
• 新規キノリンカルボン酸誘導体及びこれを含有する医薬
  申请人：国立研究開発法人国立長寿医療研究センター

  公开号：JP2018168083A

  公开（公告）日：2018-11-01

  【課題】アミロイド線維の形成を抑制する化合物、当該化合物を含むアミロイド線維形成抑制剤および神経変性疾患の治療薬または予防薬の提供。【解決手段】式（Ｉ）で表される化合物。［Ｘは−（ＣＨ２）ｎ−；ｎは０〜３の整数；Ｙは単結合又はアルキル基等の２価の連結基；Ａｒは置換／非置換のフェニル基又はピリグル基；Ｒ１は置換／非置換のアルキル基；Ａｒ及びＲ１、Ａｒ及びＹ又はＲ１及びＹは、共同して環を形成してもよい；Ｒ２〜Ｒ４は夫々独立にＨ、Ｃ１−２０アルキル基等］【選択図】なし

  【问题】提供一种抑制淀粉样纤维形成的化合物，包括该化合物的淀粉样纤维形成抑制剂以及神经变性疾病的治疗药物或预防药物。 【解决方案】化合物由式（I）表示。 [其中，X是-（CH2）n-; n是0〜3的整数; Y是双键或二价连接基，例如烷基等; Ar是取代/未取代的苯基或吡啶基; R1是取代/未取代的烷基; Ar和R1，Ar和Y或R1和Y可以共同形成环; R2〜R4分别是独立的H，C1-20烷基等] 【图示】无