苯并二氢吡喃-2-羧酸 | 51939-71-0

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 中文名称: 苯并二氢吡喃-2-羧酸
• 中文别名: 色满酸
• 英文名称: chroman-2-carboxylic acid
• 英文别名: chromane-2-carboxylic acid；3,4-dihydro-2H-chromene-2-carboxylic acid
• CAS: 51939-71-0
• 化学式: C₁₀H₁₀O₃
• mdl: MFCD00044719
• 分子量: 178.188
• InChiKey: SFLFCQJQOIZMHF-UHFFFAOYSA-N

物化性质

• 熔点：
  99 °C
• 沸点：
  356.1±31.0 °C(Predicted)
• 密度：
  1.276±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2932999099
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存放在室温下，保持干燥和密封。

SDS

Name:	Chromane-2-carboxylic acid Material Safety Data Sheet
Synonym:	None Known
CAS:	51939-71-0

Section 1 - Chemical Product MSDS Name:Chromane-2-carboxylic acid Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
51939-71-0	Chromane-2-carboxylic acid	97+%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
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. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 51939-71-0: 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: 97.5 - 100.5 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: C10H10O3
Molecular Weight: 178.19

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 51939-71-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Chromane-2-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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
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.
WGK (Water Danger/Protection)
CAS# 51939-71-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 51939-71-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 51939-71-0 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

反应信息

• 作为反应物：
  描述：

  苯并二氢吡喃-2-羧酸 在 sodium tetrahydroborate 、 硫酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 21.0h， 生成 (-)-(R)-3,4-dihydro-2H-1-benzopyran-2-methanol
  参考文献：
  名称：

  降血糖药恩格列酮的光学活性2-苄基二氢苯并吡喃的合成

  摘要：

  两个合成的某些光学活性的2-苄基-2,3-二氢-4- ħ -benzopyrans和苯并吡喃-4-酮被呈现。从D-和L-苯丙氨酸开始的不对称合成用于提供2-苄基-6-（甲氧基羰基）-2,3-二氢-4 H-苯并吡喃-4-酮19的两种对映体。苯丙氨酸在硫酸水溶液中重氮化。酸转化为2-羟基-3-苯基丙酸6，将其在四个步骤中转化为1-溴-2-（4-甲氧基羰基苯氧基）-3-苯基丙烷11。（4 R，S）-苯甲酰氨基-2-苄基-2， 3-二氢-6-（甲氧基羰基）-4 H -1-苯并吡喃-4-羧酸16由11制备通过在甲磺酸溶液中用α-羟基马尿酸进行酰胺烷基化，然后将其螺烷基化为（4 R，S）-2-苄基-2,3-二氢-6-（甲氧基羰基）螺[4 H-苯并吡喃-4,4'-2 ′-苯恶唑烷] -5′-one 15.将苯恶唑烷-5-酮15水解为螺并苯甲酰胺基羧酸16后，用次氯酸钠氧化脱羧得到旋光的2-苄基-6-（甲氧羰基）-2

  DOI：

  10.1002/jhet.5570290223
• 作为产物：
  描述：

  色酮-2-甲酸 在 1% Pd/C 、 氢气 作用下， 以 溶剂黄146 为溶剂， 生成 苯并二氢吡喃-2-羧酸
  参考文献：
  名称：

  使用离子液体合成一些新型的N-烷基/酰基/芳酰基2-（chroman / 6-bromochroman-2-yl）-1H-benzimidazoles及其抗菌活性

  摘要：

  通过3,4-二氢-2 H-色氢-2-羧酸和6-溴-3的缩合反应合成一些新颖的N-取代的2-（chroman / 6-bromochroman-2-yl）-1 H - benzimidazoles离子液体（IL）[bmim] BF 4中的邻苯二胺与4,4-二氢-2 H-铬基-2-羧酸和邻苯二胺的反应以及随后在苯并咪唑-NH中不同类型的亲电试剂在ILs中的反应[bmim] BF 4 = 1-丁基-3-甲基咪唑四氟硼酸酯，[bmim] PF 6 = 1-丁基-3-甲基咪唑六氟磷酸盐和[buPy] BF 4报道了在氢氧化钠作为碱的存在下，＝四氟硼酸丁基吡啶鎓。筛选所有合成的化合物的抗菌活性。与作为参考标准的头孢氨苄相比，某些化合物对金黄色葡萄球菌和鼠伤寒沙门氏菌显示出令人鼓舞的抗菌活性。J.杂环化​​学。（2010）。

  DOI：

  10.1002/jhet.360

文献信息

• ANTAGONISTS OF THE TRPV1 RECEPTOR AND USES THEREOF
  申请人：Bayburt Erol K.

  公开号：US20080153871A1

  公开（公告）日：2008-06-26

  The present application is directed to compounds that are TRPV1 antagonists and have formula (I) wherein variables Ar 1 , L 1 , R 1 , R 2 , R 3 , R 4 , R 5 , Y 1 , Y 2 , and Y 3 , are as defined in the description, which are useful for treating disorders caused by or exacerbated by vanilloid receptor activity.

  本申请涉及的化合物是TRPV1拮抗剂，其化学式为（I），其中变量Ar1，L1，R1，R2，R3，R4，R5，Y1，Y2和Y3如描述中所定义，对于治疗由辣椒素受体活性引起或加剧的疾病是有用的。
• [EN] SUBSTITUTED DIHYDROPYRAZOLO PYRAZINE CARBOXAMIDE DERIVATIVES<br/>[FR] DÉRIVÉS DE DIHYDROPYRAZOLO PYRAZINE CARBOXAMIDE SUBSTITUÉS
  申请人：BAYER AG

  公开号：WO2019219517A1

  公开（公告）日：2019-11-21

  The invention relates to substituted dihydropyrazolo pyrazine carboxamide derivatives and to processes for their preparation, and also to their use for preparing medicaments for the treatment and/or prophylaxis of diseases, in particular cardiovascular disorders, preferably thrombotic or thromboembolic disorders, and diabetes, and also urogenital and ophthalmic disorders.

  这项发明涉及替代二氢吡唑吡嗪羧酰胺衍生物，以及它们的制备方法，还涉及它们用于制备治疗和/或预防疾病的药物，特别是心血管疾病，优选为血栓性或血栓栓塞性疾病，糖尿病，以及泌尿生殖和眼科疾病。
• [EN] NEW SOMATOSTATIN RECEPTOR SUBTYPE 4 (SSTR4) AGONISTS<br/>[FR] NOUVEAUX AGONISTES DU RÉCEPTEUR DE SOMATOSTATINE DE SOUS-TYPE 4 (SSTR4)
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2014184275A1

  公开（公告）日：2014-11-20

  The invention relates to 3-aza-bicyclo[3.1.0]hexane-6-carboxylic acid amide derivatives of general formula (I), which are agonists of somatostatin receptor subtype 4 (SSTR4), useful for preventing or treating medical disorders related to SSTR4. In addition, the invention relates to processes for preparing pharmaceutical compositions as well as processes for manufacture of the compounds according to the invention.

  这项发明涉及一般式(I)的3-aza-双环[3.1.0]己烷-6-羧酸酰胺衍生物，它们是生长抑素受体亚型4（SSTR4）的激动剂，用于预防或治疗与SSTR4相关的医学疾病。此外，该发明涉及制备药物组合物的方法，以及根据该发明制备化合物的方法。
• [EN] METHODS, PROCESSES AND INTERMEDIATES FOR PREPARING CHROMAN COMPOUNDS<br/>[FR] PROCÉDÉS, PROCESSUS ET INTERMÉDIAIRES POUR LA PRÉPARATION DE COMPOSÉS CHROMANE
  申请人：LUPIN LTD

  公开号：WO2021144814A1

  公开（公告）日：2021-07-22

  This disclosure describes an economical and scalable method and process to synthesize the Calcium sensing receptor (CaSR) modulating agent 2-methyl-5-((2R,4S)-2-((((R)-1-(naphthalen-1-yl)ethyl)amino)methyl)chroman-4-yl)benzoic acid, its intermediates and pharmaceutically acceptable salts therefor. Uses of said intermediates for synthesis of compounds which may be intermediates to the synthesis of 2-methyl-5-((2R,4S)-2-((((R)-1-(naphthalen-1-yl)ethyl)amino)methyl)chroman-4-yl)benzoic acid are also described herein.

  这份披露描述了一种经济且可扩展的方法和过程，用于合成钙感测受体（CaSR）调节剂2-甲基-5-((2R,4S)-2-((((R)-1-(萘-1-基)乙基)氨基)甲基)香豆素-4-基)苯甲酸，及其中间体和药用可接受的盐。还描述了所述中间体用于合成可能是2-甲基-5-((2R,4S)-2-((((R)-1-(萘-1-基)乙基)氨基)甲基)香豆素-4-基)苯甲酸合成中间体的化合物的用途。
• Substituted Pyrrolidines and Methods of Use
  申请人：AbbVie S.à.r.l.

  公开号：US20180099931A1

  公开（公告）日：2018-04-12

  The invention discloses compounds of Formula (I) wherein R 1 , R 2 , R 2A , R 3 , R 3A , R 4 , R 4A , and R 5 are as defined herein. The present invention relates to compounds and their use in the treatment of cystic fibrosis, methods for their production, pharmaceutical compositions comprising the same, and methods of treating cystic fibrosis by administering a compound of the invention.

  该发明公开了式（I）的化合物 其中R 1 ，R 2 ，R 2A ，R 3 ，R 3A ，R 4 ，R 4A 和R 5 如本文所定义。本发明涉及化合物及其在囊性纤维化治疗中的应用，其生产方法，包含相同化合物的药物组合物，以及通过给予该发明的化合物来治疗囊性纤维化的方法。