N1-(1-氧-2,3-二氢-1H-茚-5-基)乙酰胺 | 58161-35-6

• 物质功能分类: 有机原料 - 氨基化合物 - 酰胺类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 中文名称: N1-(1-氧-2,3-二氢-1H-茚-5-基)乙酰胺
• 中文别名: 5-乙酰氨基-1-茚酮；N-(1-氧代-2,3-二氢-1H-茚-5-基)乙酰胺
• 英文名称: 5-acetamido-1-indanone
• 英文别名: N-(1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide；5-(acetylamino)-1-indanone；5-acetamido-indan-1-one；5-(N-acetylamino)indan-1-one；N-(1-oxo-2,3-dihydroinden-5-yl)acetamide
• CAS: 58161-35-6
• 化学式: C₁₁H₁₁NO₂
• mdl: MFCD00099465
• 分子量: 189.214
• InChiKey: GHUPGGYDRVSZSW-UHFFFAOYSA-N

物化性质

• 熔点：
  172 °C
• 沸点：
  427.4±34.0 °C(Predicted)
• 密度：
  1.277±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  46.2
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2924299090
• 危险性防范说明：
  P280
• 危险性描述：
  H302,H312,H332
• 储存条件：
  室温

SDS

Name:	N1-(1-Oxo-2 3-dihydro-1H-inden-5-yl)acetamide 97% Material Safety Data Sheet
Synonym:	5-Acetamido-1-indanon
CAS:	58161-35-6

Section 1 - Chemical Product MSDS Name:N1-(1-Oxo-2 3-dihydro-1H-inden-5-yl)acetamide 97% Material Safety Data Sheet
Synonym:5-Acetamido-1-indanon

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
58161-35-6	N1-(1-Oxo-2,3-dihydro-1H-inden-5-yl)ac	97%	unlisted

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.

---

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.
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.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 58161-35-6: 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.

---

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: 169 - 171 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: C11H11NO2
Molecular Weight: 189

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 58161-35-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N1-(1-Oxo-2,3-dihydro-1H-inden-5-yl)acetamide - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

---

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 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 58161-35-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 58161-35-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 58161-35-6 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  N1-(2,3-二氢-1H-茚-5-基)乙酰胺	5-acetamidoindane	59856-06-3	C11H13NO	175.23
  3-(3-乙酰氨基苯基)丙酸	3-acetylaminobenzene propanoic acid	4080-83-5	C11H13NO3	207.229
  5-氨基茚旦	5-Aminoindan	24425-40-9	C9H11N	133.193

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	N-(2-methyl-1-oxo-2,3-dihydroinden-5-yl)acetamide	98709-81-0	C12H13NO2	203.241
  ——	5-(Acetylamino)-2-ethyl-1-indanone	98709-83-2	C13H15NO2	217.268
  5-氨基氢化茚-1-酮	5-aminoindan-1-one	3470-54-0	C9H9NO	147.177
  ——	5-(Acetylamino)-2-butyl-1-indanone	429683-13-6	C15H19NO2	245.321
  ——	5-acetamido-2-dimethylaminomethyl-1-indanone	133414-34-3	C14H18N2O2	246.309
  ——	N-(4-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide	429682-70-2	C12H13NO2	203.241
  ——	5-(acetylamino)-2,3-dihydro-1-oxo-1H-indene-2-acetic acid	103422-85-1	C13H13NO4	247.251
  ——	N-[2-[(E)-(dimethylamino)methylidene]-1-oxo-2,3-dihydro-1H-inden-5-yl]acetamide	331758-83-9	C14H16N2O2	244.293
  ——	5-(acetylamino)-2,3-dihydro-1-oxo-2-indanylideneacetic acid	103602-84-2	C13H11NO4	245.235
  4-溴-5-乙酰氨基茚酮	N-(4-bromo-1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide	429682-68-8	C11H10BrNO2	268.11

反应信息

• 作为反应物：
  描述：

  N1-(1-氧-2,3-二氢-1H-茚-5-基)乙酰胺 在 盐酸 、 potassium carbonate 、 三乙胺 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 55.0h， 生成 N-benzyl-N-((S)-1-cyclopropylethyl)-2-(5'-(3-methyl-3-(methylcarbamoyl)ureido)-2,5-dioxo-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-1-yl)acetamide
  参考文献：
  名称：

  [EN] SPIROCYCLIC HAT INHIBITORS AND METHODS FOR THEIR USE
  [FR] INHIBITEURS DE HAT SPIROCYCLIQUES ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  具有式（IX）的结构或其立体异构体、互变异构体或药学上可接受的盐的化合物，其中R1、R2a、R2b、R3a、R3b、R4a、R4b、Q1----Q2、R6、R7、A、B、W、x和y如本文所定义，并提供。还提供了包括这些化合物的药物组合物和通过给予这些化合物治疗各种HAT相关疾病或疾病，包括癌症的方法。

  公开号：

  WO2016044770A1
• 作为产物：
  描述：

  3-Acetaminohydrozimtsaeuremethylester 在 sodium hydroxide 作用下， 生成 N1-(1-氧-2,3-二氢-1H-茚-5-基)乙酰胺
  参考文献：
  名称：

  Monoquaternary neuromuscular blocking agents based on 1-tetralone and 1-indanone

  摘要：

  The preparation of three isomeric 1-tetralone hydrozones 4 and three isomeric 1-indanone hydrozones 5 possessing a single quaternary ammonium center is described. Several of the compounds possessed significant neuromuscular blocking activity, and two approached suxamethonium in potency. 1H NMR evidence obtained from a study of the N,N-dimethylhydrozones indicated that the hydrazones adopted an E configuration in solution.

  DOI：

  10.1021/jm00226a004

文献信息

• Nonsteroidal gestagens
  申请人：Schering Aktiengesellschaft

  公开号：US06344454B1

  公开（公告）日：2002-02-05

  This invention describes the new, nonsteroidal gestagens of general formula I in which A, B, Ar, R1, R2 and R3 have the meanings that are indicated in more detail in the description. The new compounds show a very great affinity to the gestagen receptor. They can be used alone or in combination with estrogens in contraceptive preparations. In addition, they can be used for treating endometriosis. Together with estrogens, they can also be used in preparations for treating gynecological disorders, for treating premenstrual symptoms and for substitution therapy. Based on the androgenic action, they can also be used for male birth control, male HRT and hormone therapy and for treating andrological disease agents.

  本发明描述了具有一般公式 I 的新非甾体孕激素：其中 A、B、Ar、R1、R2 和 R3 的含义在描述中更详细地指出。这些新化合物对孕激素受体的亲和力非常强。它们可以单独使用，也可以与雌激素结合用于避孕制剂中。此外，它们还可以用于治疗子宫内膜异位症。与雌激素结合时，它们还可用于治疗妇科疾病、治疗经前症状和替代疗法。基于其雄激素作用，它们还可用于男性避孕、男性激素替代疗法和激素治疗，以及治疗男科疾病。
• Tricyclic pyrazole derivatives
  申请人：BASF Aktiengesellschaft

  公开号：US06462036B1

  公开（公告）日：2002-10-08

  This invention relates to certain 3-aryl or 3-heteroaryl pyrazoles with 4,5(3,4)-bicyclic ring fusion which are inhibitors of protein kinase activity, of which some are novel compounds, to pharmaceutical compositions containing these pyrazoles and to processes for preparing these pyrazoles.

  这项发明涉及具有4,5(3,4)-双环融合的3-芳基或3-杂芳基吡唑，这些化合物是蛋白激酶活性抑制剂，其中一些是新颖化合物，涉及含有这些吡唑的药物组合物以及制备这些吡唑的方法。
• HETEROTETRACYCLIC COMPOUNDS AS TPO MIMETICS
  申请人：Alper Phillip B.

  公开号：US20090075996A1

  公开（公告）日：2009-03-19

  The invention provides a novel class of compounds, pharmaceutical compositions comprising such compounds and methods of using such compounds to treat or prevent diseases or disorders associated with abnormal or deregulated TPO activity, particularly diseases or disorders that involve thrombocytopenia.

  该发明提供了一类新颖的化合物，包括含有这些化合物的药物组合物，以及使用这些化合物来治疗或预防与TPO活性异常或失调相关的疾病或障碍的方法，尤其是涉及血小板减少症的疾病或障碍。
• Melanin concentrating hormone antagonist
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US07115750B1

  公开（公告）日：2006-10-03

  A melanin-concentrating hormone antagonist which comprises a compound of the formula: wherein Ar1 is a cyclic group which may have substituents; X is a spacer having a main chain of 1 to 6 atoms; Y is a bond or a spacer having a main chain of 1 to 6 atoms; Ar is a monocyclic aromatic ring which may be condensed with a 4 to 8 membered non-aromatic ring, and may have further substituents; R1 and R2 are independently hydrogen atom or a hydrocarbon group which may have substituents; R1 and R2, together with the adjacent nitrogen atom, may form a nitrogen-containing hetero ring which may have substituents; R2 may form a spiro ring together with Ar; or R2, together with the adjacent nitrogen atom and Y, may form a nitrogen-containing hetero ring which may have substituents; or a salt thereof; which is useful as an agent for preventing or treating obesity, etc.

  一种黑色素浓缩激素拮抗剂，包括以下式的化合物： 其中Ar1是可能具有取代基团的环状基团； X是具有1到6个原子的主链的间隔物； Y是键或具有1到6个原子的主链的间隔物； Ar是可能与4到8个成员的非芳香环融合的单环芳香环，并且可能具有进一步的取代基团； R1和R2分别是氢原子或可能具有取代基团的碳氢基团；R1和R2，连同相邻的氮原子，可能形成可能具有取代基团的含氮杂环；R2可能与Ar一起形成螺环；或者R2，连同相邻的氮原子和Y，可能形成可能具有取代基团的含氮杂环；或其盐； 该化合物可用作预防或治疗肥胖等疾病的药剂。
• Discovery of Spiro Oxazolidinediones as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases
  作者：Michael R. Michaelides、Arthur Kluge、Michael Patane、John H. Van Drie、Ce Wang、T. Matthew Hansen、Roberto M. Risi、Robert Mantei、Carmen Hertel、Kannan Karukurichi、Alexandre Nesterov、David McElligott、Peter de Vries、J. William Langston、Philip A. Cole、Ronen Marmorstein、Hong Liu、Loren Lasko、Kenneth D. Bromberg、Albert Lai、Edward A. Kesicki

  DOI：10.1021/acsmedchemlett.7b00395

  日期：2018.1.11

  screening hit. Conformational restraint in the form of a spirocyclization followed by substitution with a urea led to a significant improvement in potency. Replacement of the hydantoin moiety with an oxazolidinedione followed by fluoro substitution led to A-485, which exhibits potent cell activity, low clearance, and high oral bioavailability.

  p300 及其旁系同源 CBP 可以乙酰化组蛋白和其他蛋白质，并与许多以异常基因激活为特征的疾病有关，例如癌症。通过虚拟配体筛选和随后对独特的乙内酰脲筛选命中进行优化，已鉴定出一种新型、高选择性、口服生物可利用的组蛋白乙酰转移酶 (HAT) 域抑制剂。螺环化形式的构象限制，然后用尿素取代导致效力的显着提高。用恶唑烷二酮替换乙内酰脲部分，然后进行氟取代导致A-485，其表现出有效的细胞活性、低清除率和高口服生物利用度。