4-氧杂-4,5,6,7-四氢苯并[B]呋喃-3-羧酸 | 56671-28-4

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 中文名称: 4-氧杂-4,5,6,7-四氢苯并[B]呋喃-3-羧酸
• 中文别名: 4-氧-4,5,6,7-四氢苯并呋喃-3-羧酸
• 英文名称: 4,5,6,7-tetrahydro-4-oxobenzofuran-3-carboxylic acid
• 英文别名: 4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acid；4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid；4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
• CAS: 56671-28-4
• 化学式: C₉H₈O₄
• mdl: MFCD00052170
• 分子量: 180.16
• InChiKey: FABBWECRHZNMDQ-UHFFFAOYSA-N

物化性质

• 熔点：
  140 °C
• 沸点：
  383.5±42.0 °C(Predicted)
• 密度：
  1.406±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  67.5
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099
• 安全说明：
  S26,S36/37/39
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险品运输编号：
  3261
• 危险性描述：
  H314
• 储存条件：
  储存条件：室温、密封且干燥环境下保存。

SDS

Name:	4-Oxo-4 5 6 7-tetrahydrobenzo[b]furan-3-carboxylic acid 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	56671-28-4

Section 1 - Chemical Product MSDS Name:4-Oxo-4 5 6 7-tetrahydrobenzo[b]furan-3-carboxylic acid 97% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
56671-28-4	4-Oxo-4,5,6,7-tetrahydrobenzo[b]furan-	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes chemical burns to the respiratory tract. The toxicological properties of this substance have not been fully investigated.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
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:
Treat symptomatically and supportively.

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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 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing.
Keep container tightly closed. Do not ingest or inhale. Discard contaminated shoes. Use only with adequate ventilation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 56671-28-4: 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: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 141 - 143 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: C9H8O4
Molecular Weight: 180

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 56671-28-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acid - 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
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 56671-28-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 56671-28-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 56671-28-4 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

制备方法与用途

化学性质：白色针状结晶，熔点为141℃。
用途：作为心得静的中间体。
生产方法：通过将间苯二酚与氢氧化钾甲醇溶液在活性镍的作用下进行通氢反应，生成3-酮基环己-1-烯醇钾，随后在碱性条件下与溴代丙酮酸乙酯环合，并经酸化处理制得该产品。

反应信息

• 作为反应物：
  描述：

  4-氧杂-4,5,6,7-四氢苯并[B]呋喃-3-羧酸 在 ammonium carbonate 、 氢氧化钾 、 sodium hydroxide 、 正丁基锂 、 transformed Escherichia coli cells 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 8.0h， 生成 L-色氨酸
  参考文献：
  名称：

  Berg, E. M. M. van den; Jansen, F. J. H. M.; Goede, A. T. J. W. de, Recueil des Travaux Chimiques des Pays-Bas, 1990, vol. 109, # 4, p. 287 - 297

  摘要：

  DOI：
• 作为产物：
  描述：

  Ethyl-4-oxo-2,3,4,5,6,7-hexahydro-3-hydroxybenzofuran-3-carboxylate 在 硫酸 作用下， 以 水 为溶剂， 反应 3.0h， 生成 4-氧杂-4,5,6,7-四氢苯并[B]呋喃-3-羧酸
  参考文献：
  名称：

  Berg, E. M. M. van den; Jansen, F. J. H. M.; Goede, A. T. J. W. de, Recueil des Travaux Chimiques des Pays-Bas, 1990, vol. 109, # 4, p. 287 - 297

  摘要：

  DOI：
• 作为试剂：
  描述：

  氢氧化钾 、 1,2-环己二酮 、 3-溴丙酮酸乙酯 、 sodium hydroxide 在 4-氧杂-4,5,6,7-四氢苯并[B]呋喃-3-羧酸 、 氮气 、 甲醇 、 Ice water 作用下， 以 甲醇 、 水 为溶剂， 反应 24.5h， 以to afford 4-Oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid的产率得到4-氧杂-4,5,6,7-四氢苯并[B]呋喃-3-羧酸
  参考文献：
  名称：

  Certain fused pyrrolecarboxanilides; a new class of GABA brain receptor

  摘要：

  本发明涵盖了I式结构和其药学上可接受的无毒盐，其中：W代表取代或未取代的芳基基团；X为氢、羟基或低碳基；T为氢、卤素、羟基、氨基或烷基；R3为氢或有机基团；R4为氢或取代或未取代的有机取代基；R5和R6代表有机和无机取代基；n为1、2、3或4。这些化合物是高度选择性的GABAa脑受体激动剂、拮抗剂或反向激动剂，或是GABAa脑受体激动剂、拮抗剂或反向激动剂的前药。这些化合物在焦虑、睡眠和癫痫障碍、苯二氮平类药物过量和增强记忆方面的诊断和治疗中有用。

  公开号：

  US05608079A1

文献信息

• Tricyclic benzazepine vasopressin antagonists
  申请人：American Cyanamid Company

  公开号：US05532235A1

  公开（公告）日：1996-07-02

  Tricyclic compound of the general Formula I: ##STR1## as defined herein which exhibit antagonist activity at V.sub.1 and/or V.sub.2 receptors and exhibit in vivo vasopressin antagonist activity, methods for using such compounds in treating diseases characterized by excess renal reabsorption of water, and process for preparing such compounds.

  通用式I的三环化合物：##STR1##，如本文所定义，在V.sub.1和/或V.sub.2受体表现出拮抗活性，并在体内表现出抗利尿素拮抗活性，使用这类化合物治疗以肾脏过度重吸水为特征的疾病的方法，以及制备这类化合物的方法。
• [EN] MODULATORS OF THE INTEGRATED STRESS PATHWAY<br/>[FR] MODULATEURS DE LA VOIE DE RÉPONSE INTÉGRÉE AU STRESS
  申请人：CALICO LIFE SCIENCES

  公开号：WO2017193063A1

  公开（公告）日：2017-11-09

  Provided herein are compounds, compositions, and methods useful for modulating the integrated stress response (ISR) and for treating related diseases; disorders and conditions.

  本文提供了用于调节综合应激反应（ISR）并治疗相关疾病、疾患和症状的化合物、组合物和方法。
• [EN] QUINOLINE AND QUINAZOLINE DERIVATIVES HAVING AFFINITY FOR 5HT1-TYPE RECEPTORS<br/>[FR] DERIVES DE QUINOLINE ET DE QUINAZOLINE PRESENTANT UNE AFFINITE VIS-A-VIS DES RECEPTEURS DU TYPE 5HT1
  申请人：GLAXO GROUP LTD

  公开号：WO2005014552A1

  公开（公告）日：2005-02-17

  Compounds of formula (I) and pharmaceutically acceptable salts thereof are provided: wherein R1, m, X, R2, n, W, p, Y, Z, R3, R4, R5 and q have the meanings as defined in the description. Methods of preparation and uses thereof in therapy, particularly for CNS disorders such as depression or anxiety, are also disclosed.

  提供了式(I)的化合物及其药用盐：其中R1、m、X、R2、n、W、p、Y、Z、R3、R4、R5和q的含义如描述中所定义。还公开了制备方法以及在治疗中的用途，特别是用于抑郁症或焦虑等中枢神经系统疾病。
• [EN] IMIDAZO-THIAZOLE DERIVATIVES AS PROTEIN KINASE INHIBITORS<br/>[FR] DÉRIVÉS D'IMIDO-THIAZOLE EN TANT QU'INHIBITEURS DE PROTÉINES KINASES
  申请人：ABBOTT LAB

  公开号：WO2009070516A1

  公开（公告）日：2009-06-04

  Compounds of formula I that inhibit protein kinases, compositions containing the compounds and methods of treating diseases using the compounds are disclosed. Formula I and therapeutically acceptable salts, prodrugs and salts of prodrugs thereof, wherein X is CH or N; A1 is R1, OR1. NHR1, N(R1)2, NHC(O)R1, NHC(O)NHR1, NHC(O)N(R1)2, NHC(O)OR1, C(O)NHR1, C(O)N(R1)2, C=NOR1, or C(NH2)NOC(O)R1;

  公开了抑制蛋白激酶的化合物I的公式，包含这些化合物的组合物以及使用这些化合物治疗疾病的方法。公式I及其治疗上可接受的盐，前药和前药的盐，其中X为CH或N；A1为R1，OR1，NHR1，N(R1)2，NHC(O)R1，NHC(O)NHR1，NHC(O)N(R1)2，NHC(O)OR1，C(O)NHR1，C(O)N(R1)2，C=NOR1或C(NH2)NOC(O)R1。
• Tricyclic thieno-azepine vasopressin antagonists
  申请人：American Cyanamid Company

  公开号：US05654297A1

  公开（公告）日：1997-08-05

  This invention relates to new bicyclic non-peptide vasopressin antagonists which are useful in treating conditions where decreased vasopressin levels are desired, such as in congestive heart failure, in disease conditions with excess renal water reabsorption and in conditions with increased vascular resistance and coronary vasoconstriction.

  这项发明涉及新的双环非肽抗利尿素拮抗剂，可用于治疗需要降低加压素水平的情况，例如充血性心力衰竭、伴有肾脏过度水分重吸收的疾病情况以及伴有增加血管阻力和冠状动脉收缩的情况。