(2,2-二甲基-2,3-二氢-1-苯并呋喃-7-基)甲醇 | 38002-89-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 香豆素
• 中文名称: (2,2-二甲基-2,3-二氢-1-苯并呋喃-7-基)甲醇
• 英文名称: 2,3-dihydro-2,2-dimethylbenzofuran-7-ylmethanol
• 英文别名: (2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol；(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol
• CAS: 38002-89-0
• 化学式: C₁₁H₁₄O₂
• 分子量: 178.231
• InChiKey: LKFXMRFTJVYQMT-UHFFFAOYSA-N

物化性质

• 熔点：
  59 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2932999099
• 安全说明：
  S24/25
• 储存条件：
  2-8℃

SDS

Name:	(2 2-Dimethyl-2 3-dihydro-1-benzofuran-7-yl)methanol 97% Material Safety Data Sheet
Synonym:
CAS:	38002-89-0

Section 1 - Chemical Product MSDS Name:(2 2-Dimethyl-2 3-dihydro-1-benzofuran-7-yl)methanol 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
38002-89-0	(2,2-Dimethyl-2,3-dihydro-1-benzofuran	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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.
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.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 38002-89-0: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 55.7 - 61.8 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: C11H14O2
Molecular Weight: 178.23

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
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# 38002-89-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol - 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.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 38002-89-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 38002-89-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 38002-89-0 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：

  (2,2-二甲基-2,3-二氢-1-苯并呋喃-7-基)甲醇 在 重铬酸吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 2,2-二甲基-2,3-二羟基-1-苯并呋喃-7-甲醛
  参考文献：
  名称：

  New Diarylmethylpiperazines as Potent and Selective Nonpeptidic δ Opioid Receptor Agonists with Increased In Vitro Metabolic Stability

  摘要：

  Nonpeptide delta opioid agonists are analgesics with a potentially improved side-effect and abuse liability profile, compared to classical opioids. Andrews analysis of the NIH nonpeptide lead SNC-80 suggested the removal of substituents not predicted to contribute to binding. This approach led to a simplified lead, N,N-diethyl-4-[phenyl( 1-piperazinyl)methyl]benzamide (1), which retained potent binding affinity and selectivity to the human delta receptor (IC50 = 11 nM, mu/delta = 740, kappa/delta > 900) and potency as a full agonist (EC50 = 36 nM) but had a markedly reduced molecular weight, only one chiral center, and increased in vitro metabolic stability. From this lead, the key pharmacophore groups for delta receptor affinity and activation were more clearly defined by SAR and mutagenesis studies. Further structural modifications on the basis of 1 confirmed the importance of the N,N-diethylbenzamide group and the piperazine lower basic nitrogen for delta binding, in agreement with mutagenesis data. A number of piperazine N-alkyl substituents were tolerated. In contrast, modifications of the phenyl group led to the discovery of a series of diarylmethylpiperazines exemplified by N,N-diethyl-4-[1-piperazinyl(8-quinolinyl)- methyl]benzamide (56) which had an improved in vitro binding profile (IC50 = 0.5 nM, mu/delta = 1239, EC50 = 3.6 nM) and increased in vitro metabolic stability compared to SNC-80.

  DOI：

  10.1021/jm000228x
• 作为产物：
  描述：

  呋喃酚 在 吡啶 、 1,1'-双(二苯基膦)二茂铁 、 palladium diacetate 、 二异丁基氢化铝 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 、 二甲基亚砜 、 甲苯 为溶剂， 反应 17.5h， 生成 (2,2-二甲基-2,3-二氢-1-苯并呋喃-7-基)甲醇
  参考文献：
  名称：

  New Diarylmethylpiperazines as Potent and Selective Nonpeptidic δ Opioid Receptor Agonists with Increased In Vitro Metabolic Stability

  摘要：

  Nonpeptide delta opioid agonists are analgesics with a potentially improved side-effect and abuse liability profile, compared to classical opioids. Andrews analysis of the NIH nonpeptide lead SNC-80 suggested the removal of substituents not predicted to contribute to binding. This approach led to a simplified lead, N,N-diethyl-4-[phenyl( 1-piperazinyl)methyl]benzamide (1), which retained potent binding affinity and selectivity to the human delta receptor (IC50 = 11 nM, mu/delta = 740, kappa/delta > 900) and potency as a full agonist (EC50 = 36 nM) but had a markedly reduced molecular weight, only one chiral center, and increased in vitro metabolic stability. From this lead, the key pharmacophore groups for delta receptor affinity and activation were more clearly defined by SAR and mutagenesis studies. Further structural modifications on the basis of 1 confirmed the importance of the N,N-diethylbenzamide group and the piperazine lower basic nitrogen for delta binding, in agreement with mutagenesis data. A number of piperazine N-alkyl substituents were tolerated. In contrast, modifications of the phenyl group led to the discovery of a series of diarylmethylpiperazines exemplified by N,N-diethyl-4-[1-piperazinyl(8-quinolinyl)- methyl]benzamide (56) which had an improved in vitro binding profile (IC50 = 0.5 nM, mu/delta = 1239, EC50 = 3.6 nM) and increased in vitro metabolic stability compared to SNC-80.

  DOI：

  10.1021/jm000228x

文献信息

• SUBSTITUTED PYRAZOLE DERIVATIVES
  申请人：ITO Mitsuhiro

  公开号：US20090270359A1

  公开（公告）日：2009-10-29

  The present invention provides a novel pyrazole derivative and an androgen receptor antagonist containing the derivative. The present invention provides a compound represented by the formula (I′) wherein R 1 is a hydrogen atom, a group via a carbon atom, a group via a nitrogen atom, a group via an oxygen atom, or a group via a sulfur atom; R 2 is a phenyl group having cyano (the phenyl group may further have substituent(s) other than cyano); R 3 is a hydrogen atom, a group via a carbon atom, a group via a nitrogen atom, a group via an oxygen atom, or a group via a sulfur atom; R 4 is a cyclic group optionally having substituent(s); and X is methylene optionally having substituent(s), or CO, or a salt thereof.

  本发明提供一种新型吡唑衍生物和含有该衍生物的雄激素受体拮抗剂。本发明提供一种由下式表示的化合物(I′)：其中R1是氢原子、通过碳原子的基团、通过氮原子的基团、通过氧原子的基团或通过硫原子的基团；R2是苯基，带有氰基（苯基可能还有除氰基之外的取代基）；R3是氢原子、通过碳原子的基团、通过氮原子的基团、通过氧原子的基团或通过硫原子的基团；R4是可选地带有取代基的环状基团；X是亚甲基，可选地带有取代基，或CO，或其盐。
• S-trifluorobutenyl derivatives and pesticidal uses thereof
  申请人：FMC Corporation

  公开号：US04748186A1

  公开（公告）日：1988-05-31

  S-trifluorobutenyl thiocarbonic acid esters of the formula ##STR1## and salts thereof, wherein X is R.sup.1 N or S and Y is RS or R.sup.3 R.sup.2 N; wherein R is a metal or a radical selected from alkyl, cycloalkylalkyl, halocycloalkylalkyl, alkenyl, haloalkyl, haloalkenyl, alkynyl, alkoxyalkyl, alkylthioalkyl, alkoxycarbonylalkyl, halophenoxyalkyl, trialkylsilylalkyl, (vinyl)dialkylsilylalkyl, (allyl)dialkylsilylalkyl, 2-chlorothiophene-5-ylmethyl, phenylalkyl, halophenylalkyl, nitrophenylalkyl, haloalkylphenylalkyl, dialkyl-2,3-dihydrobenzofuran-7-yl, [2-methyl-(1,1'-biphenyl)-3-yl]methyl, 3-phenoxybenzyl, phenylthioalkyl, halophenylthioalkyl, dialkylphosphoryl, dialkylthiophosphoryl, dialkylisoxazolylalkyl and thienylisoxazolylalkyl; wherein R.sup.1 is alkyl, cycloalkyl, cyano, dialkyl-2,3-dihydrobenzofuran-7-yl, halophenyl, halophenylalkyl, haloalkoxyphenyl, pyridinyl, halopyridinyl, alkyl-1,3,4-thiadiazolyl, haloalkyl-1,3,4-thiadiazolyl, benzothiazolyl, dialkyloxazolyl or thiazolinyl; wherein R.sup.2 is hydrogen or alkyl; and wherein R.sup.3 is alkyl, haloalkyl, cycloalkyl, cycloalkylalkyl, dialkylaminoalkyl, dialkyl-2-oxazolyl, 2-thiazolinyl, 2-benzothiazolyl, 4-phenyl-2-thiazolyl, alkyl-1,3,4-thiadiazolyl, haloalkyl-1,3,4-thiadiazolyl, pyridinyl, halopyridinyl, phenyl, halophenyl, halophenylalkyl, haloalkoxyphenyl, or dialkyl-2,3-dihydrobenzofuran-7-yl; provided that: when X is S, Y is R.sup.3 R.sup.2 N, when X is R.sup.1 N, Y is RS, R.sup.1 is other than alkyl and R is other than haloalkenyl; and when X is R.sup.1 N where R.sup.1 is CN and Y is RS, R is other than alkali metal. The compounds exhibit nematicidal and anthelmintic activity and are useful in agriculture and veterinary practice.

  化学式为##STR1##的S-三氟丁烯基硫代碳酸酯及其盐，其中X为R.sup.1 N或S，Y为RS或R.sup.3 R.sup.2 N；其中R为金属或从烷基、环烷基烷基、卤代环烷基烷基、烯基、卤代烷基、卤代烯基、炔基、烷氧基烷基、烷基硫基烷基、烷氧羰基烷基、卤代苯氧基烷基、三烷基硅烷基烷基、(乙烯基)二烷基硅烷基、(丙烯基)二烷基硅烷基、2-氯硫代吡啶-5-基甲基、苯基烷基、卤代苯基烷基、硝基苯基烷基、卤代烷基苯基烷基、二烷基-2,3-二氢苯并呋喃-7-基、[2-甲基-(1,1'-联苯)-3-基]甲基、3-苯氧基苄、苯硫基烷基、卤代苯硫基烷基、二烷基磷酰基、二烷基硫代磷酰基、二烷基异噁唑基烷基和噻唑基异噁唑基烷基；其中R.sup.1为烷基、环烷基、氰基、二烷基-2,3-二氢苯并呋喃-7-基、卤代苯基、卤代苯基烷基、卤代烷氧基苯基、吡啶基、卤代吡啶基、烷基-1,3,4-噻二唑基、卤代烷基-1,3,4-噻二唑基、苯并噻唑基、二烷氧唑基或噻唑啉基；其中R.sup.2为氢或烷基；其中R.sup.3为烷基、卤代烷基、环烷基、环烷基烷基、二烷基氨基烷基、二烷基-2-噁唑基、2-噻唑啉基、2-苯并噻唑基、4-苯基-2-噻唑基、烷基-1,3,4-噻二唑基、卤代烷基-1,3,4-噻二唑基、吡啶基、卤代吡啶基、苯基、卤代苯基、卤代苯基烷基、卤代烷氧基苯基或二烷基-2,3-二氢苯并呋喃-7-基；条件是：当X为S时，Y为R.sup.3 R.sup.2 N；当X为R.sup.1 N时，Y为RS，R.sup.1不是烷基且R不是卤代烯基；当X为R.sup.1 N且R.sup.1为CN时，Y为RS，R不是碱金属。这些化合物表现出线虫杀和驱虫活性，并在农业和兽医实践中有用。
• Insecticidal substituted-2,4-diamino-5,6,7,8-tetrahydroquinazolines
  申请人：FMC Corporation

  公开号：US05536725A1

  公开（公告）日：1996-07-16

  There is provided an insecticidal composition comprising, in admixture with an agriculturally acceptable carrier, an insecticidally effective amount of a tetrahydroquinazoline compound of the formula ##STR1## wherein R, R.sup.1, R.sup.2, R.sup.3, R.sup.5, R.sup.6, R.sup.7, R.sup.8, and R.sup.9 are as defined herein, and methods of using the same. Certain novel substituted-phenyl tetrahydroquinazoline compounds per se are also identified.

  提供一种杀虫组合物，其中与农业可接受的载体混合，含有式（见下图）的四氢喹唑啉化合物的杀虫有效量，其中R、R.sup.1、R.sup.2、R.sup.3、R.sup.5、R.sup.6、R.sup.7、R.sup.8和R.sup.9如本文所定义，并且使用方法。还鉴定了某些新型的取代苯基四氢喹唑啉化合物。
• [EN] HISTONE DEMETHYLASE INHIBITORS<br/>[FR] INHIBITEURS DE L'HISTONE DÉMÉTHYLASE
  申请人：QUANTICEL PHARMACEUTICALS INC

  公开号：WO2014089364A1

  公开（公告）日：2014-06-12

  Provided herein are substituted pyrazolylpyridine, pyrazolylpyridazine, and pyrazolylpyrimidine derivative compounds and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for inhibition histone demethylase. Furthermore, the subject compounds and compositions are useful for the treatment of cancer, such as prostate cancer, breast cancer, bladder cancer, lung cancer and/or melanoma and the like.

  本文提供了替代嘧啶基吡唑啉、嘧啶基吡唑啉和嘧啶基吡咪啉衍生物化合物以及包含这些化合物的药物组合物。这些化合物和组合物对于抑制组蛋白去甲基化酶具有用途。此外，这些化合物和组合物对于治疗癌症，如前列腺癌、乳腺癌、膀胱癌、肺癌和/或黑色素瘤等癌症有用。
• HETEROMONOCYCLIC COMPOUND AND USE THEREOF
  申请人：Kuroita Takanobu

  公开号：US20080207654A1

  公开（公告）日：2008-08-28

  A compound represented by the formula (I): wherein R1 is an oxo group, ═N—R or the like; a group represented by the formula: is a group represented by the formula: R2 is a group represented by the formula: R3 and R4 are each H, or C1-C6 alkyl, C3-C6 cycloalkyl, C1-C6 alkoxy, C1-C6 alkylamino, di(C1-C6)alkylamino or C1-C6 alkylthio, each of which is optionally substituted; and R5 is H, or C1-C6 alkyl, C2-C6 alkenyl, cyclic group, each of which is optionally substituted, —CO—R8 or —O—R8′, or a salt thereof. The compound of the present invention is useful as a drug for the prophylaxis or treatment of circulatory diseases, metabolic diseases and/or central nervous system diseases.

  化合物的化学式为(I)，其中R1为氧代基，═N—R或类似基团；式中的基团表示为：其中R2为式中的基团；R3和R4分别为H，或C1-C6烷基，C3-C6环烷基，C1-C6烷氧基，C1-C6烷基氨基，二(C1-C6)烷基氨基或C1-C6烷基硫基，每个基团均可选地被取代；R5为H，或C1-C6烷基，C2-C6烯基，环状基团，每个基团均可选地被取代，—CO—R8或—O—R8′，或其盐。本发明的化合物可用作预防或治疗循环系统疾病、代谢性疾病和/或中枢神经系统疾病的药物。