丁酰肼 | 3538-65-6

• 物质功能分类: 化学农药原药 - 植物生长调节剂
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 丁酰肼
• 中文别名: 丁酸肼
• 英文名称: butyric acid hydrazide
• 英文别名: butyrohydrazide；butanehydrazide；butyric hydrazide；butyryl hydrazine
• CAS: 3538-65-6
• 化学式: C₄H₁₀N₂O
• mdl: MFCD00025135
• 分子量: 102.136
• InChiKey: FCCCRBDJBTVFSJ-UHFFFAOYSA-N

物化性质

• 熔点：
  46-49°C
• 沸点：
  120°C 10mm
• 密度：
  1.0739 (rough estimate)
• 闪点：
  120°C/10mm
• 稳定性/保质期：

  在常温常压下，这种物质呈现为白色针状结晶形态，且易于吸潮。它能够溶于水、乙醇和乙醚中。其熔点为48℃，沸点在10毫米汞柱的压力下为120℃（约1.333千帕）。

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S23,S26,S36/37/39
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2928000090
• 储存条件：
  本品应密封存放于0～4℃的干燥环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Butyric acid hydrazide
Product Name:
Synonyms:

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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.
Butyric acid hydrazide
Ingredient name:
CAS number: 3538-65-6

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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, refrigerated.

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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: C4H10N2O
Molecular weight: 102.1

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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.

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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

制备方法与用途

制备方法

有机合成。

用途简介

暂无具体描述。

用途

主要用于有机合成。

反应信息

• 作为反应物：
  描述：

  丁酰肼 在 水 、 2-碘酰基苯甲酸 作用下， 以 氯仿 为溶剂， 反应 1.0h， 以87%的产率得到丁酸
  参考文献：
  名称：

  使用碘氧基苯甲酸将酰肼选择性氧化为羧酸、酯和醛

  摘要：

  开发了一种利用高价碘试剂邻碘苯甲酸 (IBX) 在不同反应条件下选择性地将酰肼转化为相应的醛、酸和酯的方法。

  DOI：

  10.1246/cl.2010.546
• 作为产物：
  描述：

  丁酸 在 一水合肼 、 N,N'-二环己基碳二亚胺 作用下， 以 甲苯 为溶剂， 生成 丁酰肼
  参考文献：
  名称：

  一种1,3,4-噻二唑衍生物的合成方法

  摘要：

  本发明公开了一种1,3,4‑噻二唑衍生物的合成方法，包括：（1）以水合肼为原料，在催化剂作用下与酸进行反应得酰肼化合物Ⅰ；（2）以氯甲酸烷基酯、硫氰酸盐在溶剂条件下反应，得到异硫氰酸酯化合物Ⅱ；（3）在异硫氰酸酯化合物Ⅱ的反应体系中，加含有化合物Ⅰ的溶液，反应得含有化合物Ⅲ的溶液；（4）化合物Ⅲ的溶液经脱水、中和、水洗，得化合物Ⅳ；（5）化合物Ⅳ在缚酸剂和溶剂条件下加入卤代烷或硫酸二酯进行反应，得化合物Ⅴ；（6）化合物Ⅴ与伯胺进行胺化反应得1,3,4‑噻二唑衍生物Ⅵ。本发明制备方法具备绿色无污染、操作简便、收率较高、反应条件温和等优点。

  公开号：

  CN108794427B

文献信息

• Synthesis and in vitro leishmanicidal activity of some hydrazides and their analogues
  作者：Khalid Mohammad Khan、Maimona Rasheed、Zia Ullah、Safdar Hayat、Farhana Kaukab、M.Iqbal Choudhary、Atta ur-Rahman、Shahnaz Perveen

  DOI：10.1016/s0968-0896(02)00611-9

  日期：2003.4

  Twenty-one hydrazides were synthesized by treating different esters with hydrazine hydrate. Substituted hydrazides were obtained by treating hydrazides with alkyl/aryl/acyl halides. Some of these compounds exhibit potential in vitro leishmanicidal activity. The structures of all the synthesized compounds were confirmed by spectroscopic analysis.

  通过用水合肼处理不同的酯来合成二十一个酰肼。通过用烷基/芳基/酰基卤化物处理酰肼得到取代的酰肼。这些化合物中的某些表现出潜在的体外杀菌作用。所有合成化合物的结构通过光谱分析确认。
• TiCl₄ mediated facile synthesis of 1,3,4-oxadiazoles and 1,3,4-thiadiazoles
  作者：Lin Zhang、Yu Yu、Qiang Tang、Jianyong Yuan、Dongzhi Ran、Binghua Tian、Tao Pan、Zongjie Gan

  DOI：10.1080/00397911.2019.1700521

  日期：2020.2.1

  Abstract An efficient method for the synthesis of 2,5-disubstituted 1,3,4-oxadiazoles and 1,3,4-thiadiazoles has been developed. Various hydrazides or thionyl hydrazides readily react with DMA derivatives in the presence of TiCl4 as a catalyst to afford the desired products. This protocol provides a simple and economical procedure that affords the target products with good yields and wide substrate

  摘要 开发了一种合成2,5-二取代1,3,4-恶二唑和1,3,4-噻二唑的有效方法。在作为催化剂的 TiCl4 存在下，各种酰肼或亚硫酰酰肼很容易与 DMA 衍生物反应，得到所需的产物。该协议提供了一种简单且经济的程序，可提供具有良好产量和广泛底物范围的目标产品。图形概要
• [EN] 1,2,3,4-TETRAHYDROISOQUINOLINE COMPOUNDS AND COMPOSITIONS AS SELECTIVE ESTROGEN RECEPTOR ANTAGONISTS AND DEGRADERS<br/>[FR] COMPOSÉS ET COMPOSITIONS DE 1,2,3,4-TÉTRAHYDROISOQUINOLÉINE EN TANT QU'ANTAGONISTES ET AGENTS DE DÉGRADATION SÉLECTIFS DES RÉCEPTEURS DES ŒSTROGÈNES
  申请人：NOVARTIS AG

  公开号：WO2015092634A1

  公开（公告）日：2015-06-25

  The present invention relates to compounds of formula (I) in which n, R1, R2, R3, R4and R5 are as defined in the claims; capable of being both potent antagonists and degraders of estrogen receptors. Also described is a process for the preparation of compounds of the invention, and the invention further provides pharmaceutical preparations comprising such compounds and methods of using such compounds and compositions in the management of diseases or disorders associated with aberrant estrogen receptor activity.

  本发明涉及式(I)化合物，其中n、R1、R2、R3、R4和R5如权利要求所述；能够作为雌激素受体的强效拮抗剂和降解剂。还描述了制备本发明化合物的方法，并且本发明进一步提供了包含该化合物的药物制剂以及使用该化合物和组合物管理与异常雌激素受体活性相关疾病或失调的方法。
• Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERα+ Breast Cancer
  作者：Heather E. Burks、Tinya Abrams、Christina A. Kirby、Jason Baird、Alexander Fekete、Lawrence G. Hamann、Sunkyu Kim、Franco Lombardo、Alice Loo、Danuta Lubicka、Kaitlin Macchi、Donald P. McDonnell、Yuji Mishina、John D. Norris、Jill Nunez、Chitra Saran、Yingchuan Sun、Noel M. Thomsen、Chunrong Wang、Jianling Wang、Stefan Peukert

  DOI：10.1021/acs.jmedchem.6b01468

  日期：2017.4.13

  as a potent ERα antagonist and selective estrogen receptor degrader (SERD), exhibiting good oral bioavailability, antitumor efficacy, and SERD activity in vivo. We outline the discovery and chemical optimization of the THIQ scaffold leading to THIQ 40 and showcase the racemization of the scaffold, pharmacokinetic studies in preclinical species, and the in vivo efficacy of THIQ 40 in a MCF-7 human breast

  四氢异喹啉40已被确定为有效的ERα拮抗剂和选择性雌激素受体降解剂（SERD），在体内具有良好的口服生物利用度，抗肿瘤功效和SERD活性。我们概述了导致THIQ 40的THIQ支架的发现和化学优化，并展示了支架的消旋作用，临床前物种的药代动力学研究以及THIQ 40在MCF-7人乳腺癌异种移植模型中的体内功效。
• INHIBITORS OF FATTY ACID AMIDE HYDROLASE
  申请人：INFINITY PHARMACEUTICALS, INC.

  公开号：US20150368278A1

  公开（公告）日：2015-12-24

  The present invention provides compounds, and pharmaceutically acceptable compositions thereof, encompassed by any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof. The present invention also provides methods for treating an FAAH mediated disease, disorder or condition by administering a therapeutically effective amount of a compound or composition comprising a compound of any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof, to a patient in need thereof. Additionally, the present invention provides methods for inhibiting FAAH by administering a therapeutically effective amount of a compound or composition comprising a compound of any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof, to a patient in need thereof.

  本发明提供了由任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物及其药学上可接受的组合物所包含的范围，或其亚属所包含的范围。本发明还提供了通过向需要的患者投与任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物或其组合物的治疗有效量来治疗FAAH介导的疾病、紊乱或症状的方法。此外，本发明提供了通过向需要的患者投与任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物或其组合物的治疗有效量来抑制FAAH的方法。

表征谱图