3,4-二氢-1H-苯并吡喃 | 493-08-3

• 物质功能分类: 医药中间体 - 吡喃类化合物
• 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: 3,4-二氢-1H-苯并吡喃
• 中文别名: 3,4-二氢-2H-1-苯并吡喃；色烷
• 英文名称: chromane
• 英文别名: Chroman；3,4-dihydro-2H-1-benzopyran；3,4-dihydro-1H-benzopyran；3,4-dihydro-2H-chromene
• CAS: 493-08-3
• 化学式: C₉H₁₀O
• mdl: MFCD00138123
• 分子量: 134.178
• InChiKey: VZWXIQHBIQLMPN-UHFFFAOYSA-N

物化性质

• 熔点：
  4.8°C
• 沸点：
  215°C (estimate)
• 密度：
  1.0720
• 溶解度：
  氯仿（微溶）、甲醇（微溶）
• 保留指数：
  1183.5

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存储条件：2-8°C，干燥且密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Chroman
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Chroman
CAS number: 493-08-3

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

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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.
Store in closed vessels, refrigerated.
Storage:

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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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H10O
Molecular weight: 134.2

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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.

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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：

  3,4-二氢-1H-苯并吡喃 1000.0 ℃ 、0.0 Pa 条件下， 生成 6-methylene-cyclohexa-2,4-dienone
  参考文献：
  名称：

  The syntheses of 6-methylene-2,4-cyclohexadien-1-imine and related o-quinonoids by FVT of 1-hetero-1,2,3,4-tetrahydronaphthalenes

  摘要：

  Flash vacuum thermolysis (almost-equal-to 1000-degrees-C/10(-5) hPa) of 1,2,3,4-tetrahydroquinoline, chroman, and thiochroman, led upon loss of ethylene (retro-Diels-Alder reaction) to the o-quinonoids 1-3. These reactive monomers were identified by IR-UV at -196-degrees-C and/or MS/MS.

  DOI：

  10.1016/s0040-4039(00)78895-2
• 作为产物：
  描述：

  氢化肉桂酸内酯 在 二异丁基氢化铝 、 三乙胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 19.91h， 生成 3,4-二氢-1H-苯并吡喃
  参考文献：
  名称：

  Novel cyclodehydration reaction of hydroxyphenols. An alternative to the Mitsunobu reaction

  摘要：

  描述了一种温和、高效且具有立体特异性的分子内反应过程，能够通过咪唑酯将羟基酚转化为苯并二恶烷、二氢苯并吡喃和二氢苯并呋喃。唯一的副产物是N,N-二甲基甲酰胺和氯化三乙胺，通过水相处理去除，使得该过程非常适合大规模操作。

  DOI：

  10.1039/p19960002249
• 作为试剂：
  描述：

  5-乙烯基-5-甲基四氢呋喃-2-酮 、 二甲酚 、 trifluoroborane diethyl ether 在 氮 、 水 、 Sodium sulfate-III 、 乙醚 、 甲醇 、 silica gel 、 ethyl acetate n-hexane 、 3,4-二氢-1H-苯并吡喃 作用下， 以 1,4-二氧六环 、 乙醚 为溶剂， 反应 0.83h， 生成 3-(6-羟基-2,7,8-三甲基色满-2-基)丙酸
  参考文献：
  名称：

  Natriuretic compounds

  摘要：

  本发明提供了一种在哺乳动物中诱导排钠作用的化合物、方法和组合物。同时，本发明还提供了分离和合成利尿化合物的方法。本发明还提供了使用利尿化合物的治疗方法。这些利尿化合物能够在不引起相应的持久性钾排泄的情况下诱导哺乳动物的钠排泄。

  公开号：

  US06083982A1

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• AKT INACTIVATION BY TOCOPHERYL DERIVATIVES
  申请人：Chen Ching-Shih

  公开号：US20140031388A1

  公开（公告）日：2014-01-30

  Anticancer compounds according to formula I are described herein. wherein R 1 , R 2 , R 3 and R 4 are selected from H, CH 3 , OH, SH, OCH 3 , NHR′, halogen, CF 3 , N-linked pyrrolidine, and SO 2 NHR′, or any combination thereof; R 5 is an alkyl, alkenyl, or alkaryl group including from 4 to 11 carbons, X is selected from CH 2 , CHOH, C═O, S═O, O═S═O, and an oxetane ring, Y is selected from CH 2 , O, and NH, and R′ is a H, aryl, or a lower alkyl group, or pharmaceutically acceptable salts thereof. The compounds have been shown to facilitate site-specific dephosphorylation of Akt at Ser-473, thereby inactivating Akt and decreasing dysregulation of Akt signaling that can occur in cancer cells.

  根据公式 I，这里描述的抗癌化合物。其中 R1、R2、R3 和 R4 从 H、CH3、OH、SH、O 、NHR′、卤素、CF3、N-连接吡咯烷和SO2NHR′ 中选择，或其任意组合；R5 是包括 4 到 11 个碳的烷基、烯基或烷基芳基基团，X 从 CH2、CHOH、C═O、S═O、O═S═O 和氧杂环戒中选择，Y 从 、O 和 NH 中选择，R′ 是 H、芳基或较低烷基基团，或其药用可接受盐。这些化合物已被证明有助于在 Ser-473 处促进 Akt 的位点特异性去磷酸化，从而使 Akt 失活，并减少癌细胞中可能发生的 Akt 信号传导失调。
• SUBSTITUTED 4-PYRIDONES AND THEIR USE AS INHIBITORS OF NEUTROPHIL ELASTASE ACTIVITY
  申请人：OOST Thorsten

  公开号：US20140057916A1

  公开（公告）日：2014-02-27

  This invention relates to substituted 4-pyridones of formula 1 and their use as inhibitors of neutrophil elastase activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of pulmonary, gastrointestinal and genitourinary diseases, inflammatory diseases of the skin and the eye and other auto-immune and allergic disorders, allograft rejection, and oncological diseases.

  这项发明涉及式1的取代4-吡啶酮及其作为中性粒细胞弹性蛋白酶活性抑制剂的用途，包含这些化合物的药物组合物，以及将其用作治疗和/或预防肺部、胃肠道和泌尿系统疾病、皮肤和眼睛的炎症性疾病以及其他自身免疫和过敏性疾病、移植物排斥反应和肿瘤性疾病的药剂的方法。
• [EN] SUBSTITUTED BENZYLAMINE COMPOUNDS, THEIR USE IN MEDICINE, AND IN PARTICULAR THE TREATMENT OF HEPATITIS C VIRUS (HCV) INFECTION<br/>[FR] COMPOSÉS DE BENZYLAMINE SUBSTITUÉS, LEUR UTILISATION EN MÉDECINE, EN PARTICULIER DANS LE TRAITEMENT D'UNE INFECTION PAR LE VIRUS DE L'HÉPATITE C (VHC)
  申请人：ASTEX THERAPEUTICS LTD

  公开号：WO2013064538A1

  公开（公告）日：2013-05-10

  The invention provides compounds of the formula (I): or a salt, N-oxide or tautomer thereof, wherein A is CH, CF or nitrogen; E is CH, CF or nitrogen; and R0 is hydrogen or C1-2 alkyl; R1a is selected from CONH2; CO2H; an optionally substituted acyclic C1-8 hydrocarbon group; and an optionally substituted monocyclic carbocyclic or heterocyclic group of 3 to 7 ring members, of which 0, 1, 2, 3 or 4 are heteroatom ring members selected from O, N and S; R2 is selected from hydrogen and a group R2a; R2a is selected from an optionally substituted acyclic d-8 hydrocarbon group; an optionally substituted monocyclic carbocyclic or heterocyclic group of 3 to 7 ring members, of which 0, 1 or 2 ring members are heteroatom ring members selected from O, N and S; and an optionally substituted bicyclic heterocyclic group of 9 or 10 ring members, of which 1 or 2 ring members are nitrogen atoms; wherein at least one of R1 and R2 is other than hydrogen; R3 is an optionally substituted 3- to 10-membered monocyclic or bicyclic carbocyclic or heterocyclic ring containing 0, 1, 2 or 3 heteroatom ring members selected from N, O and S; R4a is selected from halogen; cyano; C1-4 alkyl optionally substituted with one or more fluorine atoms; C1-4 alkoxy optionally substituted with one or more fluorine atoms; hydroxy-C1-4 alkyl; and C1-2 alkoxy-C1-4 alkyl; R5 is selected from hydrogen and a substituent R5a; and R5a is selected from C1-2 alkyl optionally substituted with one or more fluorine atoms; C1-3 alkoxy optionally substituted with one or more fluorine atoms; halogen; cyclopropyl; cyano; and amino, The compounds have activity against hepatitis C virus and can be used in the prevention or treatment of hepatitis C viral infections.

  该发明提供了以下式（I）的化合物，或其盐、N-氧化物或互变异构体，其中A为CH、CF或氮；E为CH、CF或氮；R0为氢或C1-2烷基；R1a选自CONH2；CO2H；一个可选择取代的非环状C1-8碳氢化合物基团；以及一个可选择取代的含有3至7个环成员的单环碳环或杂环基团，其中0、1、2、3或4个是从O、N和S中选择的杂原子环成员；R2选自氢和一个基团R2a；R2a选自一个可选择取代的非环状d-8碳氢化合物基团；一个可选择取代的含有3至7个环成员的单环碳环或杂环基团，其中0、1或2个环成员是从O、N和S中选择的杂原子环成员；以及一个可选择取代的含有9或10个环成员的双环杂环基团，其中1或2个环成员是氮原子；其中R1和R2中至少一个不是氢；R3选自一个可选择取代的含有0、1、2或3个从N、O和S中选择的杂原子环成员的3至10个成员的单环或双环碳环或杂环环；R4a选自卤素；氰基；C1-4烷基，可选择取代一个或多个氟原子；C1-4烷氧基，可选择取代一个或多个氟原子；羟基-C1-4烷基；和C1-2烷氧基-C1-4烷基；R5选自氢和一个取代基R5a；R5a选自C1-2烷基，可选择取代一个或多个氟原子；C1-3烷氧基，可选择取代一个或多个氟原子；卤素；环丙基；氰基；和氨基。这些化合物对丙型肝炎病毒具有活性，并可用于预防或治疗丙型肝炎病毒感染。
• SULFOXIMINE SUBSTITUTED QUINAZOLINES FOR PHARMACEUTICAL COMPOSITIONS
  申请人：BLUM Andreas

  公开号：US20140135309A1

  公开（公告）日：2014-05-15

  This invention relates to novel sulfoximine substituted quinazoline derivatives of formula I wherein Ar, R 1 and R 2 are as defined herein, and their use as MNK1 (MNK1a or MNK1b) and/or MNK2 (MNK2a or MNK2b) kinase inhibitors, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment or amelioration of MNK1 (MNK1a or MNK1b) and/or MNK2 (MNK2a or MNK2b) mediated disorders.

  这项发明涉及公式I的新型磺酰胺取代的喹唑啉衍生物，其中Ar、R1和R2如本文所定义，并且它们作为MNK1（MNK1a或MNK1b）和/或MNK2（MNK2a或MNK2b）激酶抑制剂的用途，含有这些化合物的药物组合物，以及将其用作治疗或改善MNK1（MNK1a或MNK1b）和/或MNK2（MNK2a或MNK2b）介导的疾病的药剂的方法。

表征谱图