(4-吡啶基)氨基甲酸叔丁酯 | 234108-73-7

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: (4-吡啶基)氨基甲酸叔丁酯
• 中文别名: 4-(BOC-氨基)-2-氯吡啶；4-(N-叔丁氧羰基氨基)-2-氯吡啶；2-氯砒啶-4-氨基甲酸叔丁酯；N-boc-4-氨基-2-氯吡啶
• 英文名称: tert-butyl (2-chloropyridin-4-yl)carbamate
• 英文别名: 4-(Boc-amino)-2-chloropyridine；tert-butyl N-(2-chloropyridin-4-yl)carbamate
• CAS: 234108-73-7
• 化学式: C₁₀H₁₃ClN₂O₂
• 分子量: 228.678
• InChiKey: SJCKHLJWAXGPGT-UHFFFAOYSA-N

物化性质

• 熔点：
  173-175
• 沸点：
  282.2±25.0 °C(Predicted)
• 密度：
  1.245±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  避氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  51.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  保存方法：密封于阴凉、通风干燥处。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
tert-Butyl 2-chloropyridine-4-carbamate
Product Name:
Synonyms: 4-Boc-amino-2-chloropyridine; tert-Butyl 2-chloropyridin-4-ylcarbamate

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
tert-Butyl 2-chloropyridine-4-carbamate
Ingredient name:
CAS number: 234108-73-7

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C10H13ClN2O2
Molecular weight: 228.7

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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：

  (4-吡啶基)氨基甲酸叔丁酯 在 盐酸 、 三乙基硅烷 、 水 、 三氟乙酸 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 N,N-二甲基甲酰胺 、 乙腈 、 正戊烷 为溶剂， 反应 11.0h， 生成 [4-(5-chloro-3-phenyl-[1,6]naphthyridin-2-yl)-benzyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  WO2006/135627

  摘要：

  公开号：
• 作为产物：
  描述：

  2-氯-4-氨基吡啶 、 甲酸叔丁酯 在 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 以5.57 g的产率得到(4-吡啶基)氨基甲酸叔丁酯
  参考文献：
  名称：

  Discovery of an Orally Efficacious Inhibitor of Coagulation Factor Xa Which Incorporates a Neutral P₁ Ligand

  摘要：

  The discovery and SAR of ketopiperazino methylazaindole factor Xa inhibitors are described. Structureactivity data suggesting that this class of inhibitors does not bind in the canonical mode were confirmed by an X-ray crystal structure showing the neutral haloaromatic bound in the S, subsite. The most potent azaindole, 33 (RPR209685), is selective against related serine proteases and attains higher levels of exposure upon oral dosing than comparable benzamidines and benzamidine isosteres. Compound 33 was efficacious in the canine AV model of thrombosis.

  DOI：

  10.1021/jm020384z

文献信息

• HETEROCYCLIC COMPOUND
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US20160159773A1

  公开（公告）日：2016-06-09

  The present invention provides an agent for the prophylaxis or treatment of autoimmune diseases (e.g., psoriasis, rheumatoid arthritis, inflammatory bowel disease, Sjogren's syndrome, Behcet's disease, multiple sclerosis, systemic lupus erythematosus etc.) and the like, which has a superior Tyk2 inhibitory action. The present invention relates to a compound represented by the formula wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种用于预防或治疗自身免疫性疾病（例如牛皮癣、类风湿关节炎、炎症性肠病、干燥综合征、贝赫切特病、多发性硬化症、系统性红斑狼疮等）等的药剂，其具有优越的Tyk2抑制作用。 本发明涉及一种由下式表示的化合物 其中每个符号如规范中定义的，或其盐。
• Substituted oxoazaheterocyclyl compounds
  申请人：AVENTIS PHARMACEUTICALS INC.

  公开号：US20040102450A1

  公开（公告）日：2004-05-27

  This invention is directed to oxoazaheterocycyl compounds which inhibit Factor Xa, to oxoazaheterocycyl compounds which inhibit both Factor Xa and Factor IIa, to pharmaceutical compositions comprising these compounds, to intermediates useful for preparing these compounds, to a method of directly inhibiting Factor Xa and to a method of simultaneously directly inhibiting Factor Xa and Factor IIa..

  这项发明涉及抑制因子Xa的氧杂杂环化合物，抑制同时抑制因子Xa和因子IIa的氧杂杂环化合物，包含这些化合物的药物组合物，用于制备这些化合物的中间体，直接抑制因子Xa的方法，以及同时直接抑制因子Xa和因子IIa的方法。
• [EN] PYRROLOPYRIDINE DERIVATIVES AND USE THEREOF FOR TREATING DISEASES MEDIATED BY PROSTAGLANDIN D2 (PGD2)<br/>[FR] DERIVES DE LA PYRROLOPYRIDINE ET UTILISATION DE CES DERNIERS DANS LE TRAITEMENT DE MALADIES MEDIEES PAR LA PROSTAGLANDINE D2 (PGD2)
  申请人：OXAGEN LTD

  公开号：WO2005121141A1

  公开（公告）日：2005-12-22

  Compounds of formula (Ia) or (Ib): or pharmaceutically acceptable salts, hydrates, solvates, complexes or prodrugs thereof are useful in the treatment of allergic diseases such as asthma, allergic rhinitis and atopic dermatitis.

  化合物的化学式（Ia）或（Ib）：或其药学上可接受的盐、水合物、溶剂合物或前药在治疗过敏性疾病如哮喘、过敏性鼻炎和特应性皮炎方面是有用的。
• [EN] PHENYL OR HETEROARYL AMINO ALKANE DERIVATIVES AS IP RECEPTOR ANTAGONIST<br/>[FR] DERIVES DE PHENYL- OU HETEROARYLAMINO-ALCANES COMME ANTAGONISTES DU RECEPTEUR IP
  申请人：BAYER HEALTHCARE AG

  公开号：WO2004043926A1

  公开（公告）日：2004-05-27

  The present invention relates to a phenyl or heteroaryl amino alkane derivatives which are useful as an active ingredient of pharmaceutical preparations. The phenyl or heteroaryl amino alkanes of the present invention have IP receptor antagonistic activity, and can be used for the prophylaxis and treatment of diseases associated with IP receptor antagonistic activity. Such diseases include urological diseases or disorder as follows: bladder outlet obstruction, overactive bladder, urinary incontinence, detrusor hyper-reflexia, detrusor instability, reduced bladder capacity, frequency of micturition, urge incontinence, stress incontinence, bladder hyperreactivity, benighn prostatic hypertrophy (BPH), prostatitis, urinary frequency, nocturia, urinary urgency, pelvic hypersensitivity, urethritis, pelvic pain syndrome, prostatodynia, cystitis, or idiophatic bladder hypersensitivity. The compounds of the present invention are also useful for treatment of pain including, but not limited to inflammatory pain, neuropathic pain, acute pain, chronic pain, dental pain, premenstrual pain, visceral pain, headaches, and the like; hypotension; hemophilia and hemorrhage; and inflammation, since the diseases also is alleviated by treatment with an IP receptor antagonist.

  本发明涉及一种苯基或杂环烷基氨基烷衍生物，其作为药物制剂的活性成分是有用的。本发明的苯基或杂环烷基氨基烷具有IP受体拮抗活性，并可用于预防和治疗与IP受体拮抗活性相关的疾病。这些疾病包括泌尿系统疾病或障碍，如：膀胱出口梗阻、膀胱过度活跃、尿失禁、膀胱逼尿肌过度反射、膀胱逼尿肌不稳定、膀胱容量减少、排尿频率增加、急迫性尿失禁、压力性尿失禁、膀胱高反应性、良性前列腺增生（BPH）、前列腺炎、尿频、夜尿频、尿急、盆腔过敏、尿道炎、盆腔疼痛综合征、前列腺疼痛综合征、膀胱炎或特发性膀胱过敏。本发明的化合物还可用于治疗疼痛，包括但不限于炎症性疼痛、神经病性疼痛、急性疼痛、慢性疼痛、牙痛、经前疼痛、内脏疼痛、头痛等；低血压；血友病和出血；以及炎症，因为这些疾病也可以通过IP受体拮抗剂治疗而得到缓解。
• Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt
  作者：Niklas Uhlenbrock、Steven Smith、Jörn Weisner、Ina Landel、Marius Lindemann、Thien Anh Le、Julia Hardick、Rajesh Gontla、Rebekka Scheinpflug、Paul Czodrowski、Petra Janning、Laura Depta、Lena Quambusch、Matthias P. Müller、Bernd Engels、Daniel Rauh

  DOI：10.1039/c8sc05212c

  日期：——

  Ser/Thr kinase Akt (Protein Kinase B/PKB) is a master switch in cellular signal transduction pathways. Its downstream signaling influences cell proliferation, cell growth, and apoptosis, rendering Akt a prominent drug target. The unique activation mechanism of Akt involves a change of the relative orientation of its N-terminal pleckstrin homology (PH) and the kinase domain and makes this kinase suitable

  Ser / Thr激酶Akt（蛋白激酶B / PKB）是细胞信号转导途径中的主要开关。它的下游信号传导影响细胞增殖，细胞生长和凋亡，使Akt成为重要的药物靶标。Akt的独特激活机制涉及其N末端pleckstrin同源性（PH）和激酶结构域的相对方向的变化，并使该激酶适合于高度特异性的变构调节。在这里，我们介绍了与全长Akt复合的共价-构构域间抑制剂的独特晶体结构，并报告了这些创新抑制剂的重点文库的基于结构的设计，合成，生物学和药理学评估。