(2RS,3RS)-4-dimethylamino-3-methyl-1,2-diphenyl-butan-2-ol | 126-04-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: (2RS,3RS)-4-dimethylamino-3-methyl-1,2-diphenyl-butan-2-ol
• 英文别名: (2S,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
• CAS: 126-04-5；38345-66-3；52079-40-0；52079-41-1；63957-11-9；72541-03-8
• 化学式: C₁₉H₂₅NO
• 分子量: 283.414
• InChiKey: INTCGJHAECYOBW-LPHOPBHVSA-N

物化性质

• 沸点：
  418.7±45.0 °C(Predicted)
• 密度：
  1.043±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  23.5
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 储存条件：
  储存温度应保持在2-8°C，需要密封并置于干燥处。

SDS

Name:	(2S 3R)-(+)-4-Dimethylamino-1 2-Diphenyl-3 -Methyl-2-Butanol 99% Material Safety Data Sheet
Synonym:	None Known
CAS:	126-04-5

Section 1 - Chemical Product MSDS Name:(2S 3R)-(+)-4-Dimethylamino-1 2-Diphenyl-3 -Methyl-2-Butanol 99% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
126-04-5	(2S,3R)-(+)-4-Dimethylamino-1,2-Diphen	99	204-765-3

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. 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:

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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. Dusts at sufficient concentrations can form explosive mixtures with air. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Will burn if involved in a fire. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide. Use agent most appropriate to extinguish fire.

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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:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. 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.
Storage:
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 126-04-5: 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 minimize contact with skin.
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: Powder
Color: white - off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 55 - 57 deg C
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: insoluble
Specific Gravity/Density:
Molecular Formula: C19H25NO
Molecular Weight: 283.40

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 126-04-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(2S,3R)-(+)-4-Dimethylamino-1,2-Diphenyl-3 -Methyl-2-Butanol - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 126-04-5: No information available.
Canada
CAS# 126-04-5 is listed on Canada's NDSL List.
CAS# 126-04-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 126-04-5 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (2RS,3RS)-4-dimethylamino-3-methyl-1,2-diphenyl-butan-2-ol 在 溴化氰 作用下， 以 氯仿 为溶剂， 生成 (E)-1,2-diphenyl-2-butene
  参考文献：
  名称：

  溴化氰促进的裂解反应

  摘要：

  α-4-二甲氨基-3-甲基-1,2-二苯基丁-2-醇裂解为顺式 H/Ph 3-甲基-1,2-二苯基丙-2-烯，通常通过处理相应的 2-氯诱导含碱的衍生物，当醇本身用溴化氰处理时也会产生；相关的γ-羟基无环叔胺在该反应中类似地发生断裂。相比之下，环状类似物如 β-1,3-二甲基-4-苯基-4-哌啶醇不会被溴化氰裂解（相应的 N-氰基衍生物以低产率形成），即使 β-4-氯-1， 3-二甲基-4-苯基哌啶被氰化钾裂解成反式H/Ph 5(N-氰基甲基-N-甲基氨基)-3-苯基戊-2-烯。

  DOI：

  10.1139/v69-518
• 作为产物：
  描述：

  2-苯甲酰基丙基二甲基氯化铵 、 苄基氯化镁 在 乙醚 作用下， 生成 (2S,3R)-(+)-4-二甲氨基-1,2-二苯基-3-甲基-2-丁醇 、 (2RS,3RS)-4-dimethylamino-3-methyl-1,2-diphenyl-butan-2-ol
  参考文献：
  名称：

  抗组胺药II。在合成1,2-二取代的4-氨基- Δ 2个-butenes

  摘要：

  的1,2-二取代Δ合成2 -4-aminobutenes进行了说明，这是基于这样的事实：叔氨基酮进行反应与格氏取代的甲基卤化物的化合物和从得到水的1,2-二取代的叔aminobutanols是分裂离开。代替直接消除水，事实证明，用氯取代羟基并随后分子内消除氯化氢是更有利的。

  DOI：

  10.1002/hlca.19500330510

文献信息

• Analgesics: Esters of 4-Dialkylamino-1,2-diphenyl-2-butanols
  作者：A. Pohland、H. R. Sullivan

  DOI：10.1021/ja01114a019

  日期：1953.9
• Antihistaminica II. �ber die Synthese von 1,2-disubstituierten 4-Amino-?2-butenen
  作者：W. G. Stoll、Ch. J. Morel、Ch. Frey

  DOI：10.1002/hlca.19500330510

  日期：——

  Es wird die Synthese von 1,2-disubstituierten Δ2-4-Aminobutenen beschrieben, die darauf beruht, dass tertiäre Aminoketone mit Grignard-Verbindungen von substituierten Methylhalogeniden umgesetzt werden und aus den dabei erhaltenen 1,2-disubstituierten tert.-Amino-butanolen Wasser abgespalten wird. An Stelle der direkten Wasserabspaltung erwies sich der Ersatz der Hydroxylgruppe durch Chlor mit anschliessender

  的1,2-二取代Δ合成2 -4-aminobutenes进行了说明，这是基于这样的事实：叔氨基酮进行反应与格氏取代的甲基卤化物的化合物和从得到水的1,2-二取代的叔aminobutanols是分裂离开。代替直接消除水，事实证明，用氯取代羟基并随后分子内消除氯化氢是更有利的。
• Fragmentation reactions promoted by cyanogen bromide
  作者：A. F. Casy、M. M. A. Hassan、A. P. Parulkar

  DOI：10.1139/v69-518

  日期：1969.9.1

  corresponding 2-chloro derivative with a base, also results when the alcohol itself is treated with cyanogen bromide; related γ-hydroxy acyclic tertiary amines similarly undergo fragmentation in this reaction. In contrast, cyclic analogues such as β-1,3-dimethyl-4-phenyl-4-piperidinol are not cleaved by cyanogen bromide (corresponding N-cyano derivatives are formed in low yield) even though β-4-chloro-1,3-di

  α-4-二甲氨基-3-甲基-1,2-二苯基丁-2-醇裂解为顺式 H/Ph 3-甲基-1,2-二苯基丙-2-烯，通常通过处理相应的 2-氯诱导含碱的衍生物，当醇本身用溴化氰处理时也会产生；相关的γ-羟基无环叔胺在该反应中类似地发生断裂。相比之下，环状类似物如 β-1,3-二甲基-4-苯基-4-哌啶醇不会被溴化氰裂解（相应的 N-氰基衍生物以低产率形成），即使 β-4-氯-1， 3-二甲基-4-苯基哌啶被氰化钾裂解成反式H/Ph 5(N-氰基甲基-N-甲基氨基)-3-苯基戊-2-烯。