84467-54-9 (1-[1-(4-氯苯基)环丁基]-3-甲基丁胺,Didesmethyl Sibutramine)

快速询单

结构式：

1-[1-(4-氯苯基)环丁基]-3-甲基丁胺MOL文件

CAS号：

84467-54-9

中文名称：

1-[1-(4-氯苯基)环丁基]-3-甲基丁胺

英文名称：

Didesmethyl Sibutramine

分子式：

C₁₅H₂₂ClN

分子量：

251.79488325119

1-[1-(4-氯苯基)环丁基]-3-甲基丁胺(84467-54-9)名称与标识符

名称

中文别名：

1-(1-(4-氯苯基))-alpha-(2-甲基丙基)环丁烷甲胺;1-(1-四氯苯基)-3-甲基-1-丁胺;1-[1-(4-氯苯基)环丁基]-3-甲基丁胺;

英文别名：

1-(1-(4-Chlorophenyl)cyclobutyl)-3-methylbutan-1-amine;Didesmethyl Sibutramine;1-[1-(4-Chlorophenyl)]-Alpha-(2-Methylpropyl) Cyclobutane Methanamine;1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutan-1-amine;Cyclobutanemethanamine,1-(4-chlorophenyl)-a-(2-methylpropyl)-;Didemethylsibutramine;N-Didemethylsibutramine;N-Didesmethylsibutramine;1-(4-Chlorophenyl)-α-(2-methylpropyl)cyclobutanemethanamine (ACI);(±)-Didesmethylsibutramine;1-[1-(4-Chlorophenyl)cyclobutyl]-3-methylbutylamine;Cyclobutanemethanamine, 1-(4-chlorophenyl)-a-(2-methylpropyl)-;SCHEMBL2378931;CYCLOBUTANEMETHANAMINE, 1-(4-CHLOROPHENYL)-.ALPHA.-(2-METHYLPROPYL)-;SY225628;(1-(4-Chlorophenyl)cyclobutyl)-3-methylbutylamine;987R943R3P;NSC_134771;1-(1-(4-CHLOROPHENYL)CYCLOBUTYL)-3-METHYLBUTYLAMINE;AC6907;UNII-987R943R3P;NS00007524;BDBM84743;MFCD06658940;1-[1-(4-Chloropyenyl)cyclobutyl]-3-methylbutylamine;(-)-N,N-Didesmethylsibutramine;CS-0456114;Q27272099;1-[1-(4-Chloroprenyl)cyclobutyl]-3-Methylbutylamine;N-DIDESMETHYLSIBUTRAMINE [WHO-DD];AS-79118;84467-54-9;N-BIS-DESMETHYL-SIBUTRAMINE;1-(1-(4-CHLOROPHENYL)-2,2,3,3,4,4-HEXADEUTERIOCYCLOBUTYL)-3-METHYLBUTAN-1-AMINE;SCHEMBL682189;CHEMBL1625728;BRD-A68304895-003-02-2;AKOS015962045;DTXSID801004734;didesmethylsibutramine;(+/-)-Didesmethylsibutramine;Racemic 1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutylamine;1-[1-(4-Chlorophenyl)cyclobutyl]-3-methyl-1-butylamine;WQSACWZKKZPCHN-UHFFFAOYSA-N;CAS_134771;

标识符

MDL：

MFCD06658940

InChIKey：

WQSACWZKKZPCHN-UHFFFAOYSA-N

Inchi：

1S/C15H22ClN/c1-11(2)10-14(17)15(8-3-9-15)12-4-6-13(16)7-5-12/h4-7,11,14H,3,8-10,17H2,1-2H3

SMILES：

ClC1C=CC(C2(CCC2)C(CC(C)C)N)=CC=1

1-[1-(4-氯苯基)环丁基]-3-甲基丁胺(84467-54-9)物化性质

实验特性

LogP : 4.83540
PSA : 26.02000

计算特性

精确分子量 : 251.14400
氢键供体数量 : 1
氢键受体数量 : 1
可旋转化学键数量 : 4
同位素质量 : 251.1440774g/mol
重原子数量 : 17
复杂度 : 239
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 1
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 4.5
拓扑分子极性表面积 : 26Å²

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1-[1-(4-氯苯基)环丁基]-3-甲基丁胺(84467-54-9)合成路线

合成路线：1 步

28049-61-8

926-62-5

_99%

84467-54-9

反应条件：

1.1 Solvents: Toluene
1.2 Reagents: Sodium borohydride Solvents: Isopropanol

参考文献：

Improvement on synthesis of sibutramine

Shen, Jing; et al, Zhongguo Yaowu Huaxue Zazhi, 2000, 10(2), 129-130

合成路线：1 步

84467-85-6

_96%

84467-54-9

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: Diglyme , Water ; 18 h, reflux
1.2 Reagents: Sodium hydroxide Solvents: Water ; basified

参考文献：

A Study and Identification of Potential By-Products of Sibutramine

Reddy, G. Om; et al, Organic Process Research & Development, 1999, 3(6), 488-492

合成路线：1 步

28049-61-8

78-77-3

_93%

84467-54-9

反应条件：

1.1 Reagents: Magnesium Solvents: Diethyl ether , Toluene
1.2 Reagents: Potassium borohydride Solvents: Isopropanol

参考文献：

Synthesis of sibutramine hydrochloride

Li, Jiaming; et al, Huaxi Yaoxue Zazhi, 2001, 16(2), 114-115

合成路线：1 步

28049-61-8

78-77-3

_76%

84467-54-9

反应条件：

1.1 Reagents: Magnesium Catalysts: Iodine Solvents: Tetrahydrofuran ; rt; 65 °C
1.2 Solvents: Toluene ; 65 °C; 12 h, 90 - 95 °C
1.3 Reagents: Potassium borohydride Solvents: Isopropanol ; rt; 12 h, 90 - 95 °C
1.4 Solvents: Water ; 30 min, rt

参考文献：

Syntheses, characterizations and crystal structures of the Schiff bases derived from 1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutylamine

Pen, Zhenshan; et al, Huaxue Tongbao, 2009, 72(9), 820-827

合成路线：1 步

421558-88-5

_85%

84467-54-9

反应条件：

1.1 Reagents: (+)-Di-p-toluoyl-D-tartaric acid Solvents: Tetrahydrofuran ; 22 °C
1.2 Reagents: Borane ; 1.5 h, -60 - -30 °C
1.3 Reagents: Potassium hydroxide Solvents: Water

参考文献：

Novel diacid accelerated borane reducing agent for imines

Lu, Zhi-Hui; et al, Tetrahedron Letters, 2002, 43(47), 8617-8620

合成路线：2 步

140-53-4

109-64-8

84467-54-9

反应条件：

1.1 Reagents: Potassium hydroxide Solvents: Dimethyl sulfoxide ; 20 °C; 2 h, 20 °C
1.2 Solvents: Water ; 30 °C
2.1 Reagents: Magnesium Catalysts: Iodine Solvents: Tetrahydrofuran ; rt; 65 °C
2.2 Solvents: Toluene ; 65 °C; 12 h, 90 - 95 °C
2.3 Reagents: Potassium borohydride Solvents: Isopropanol ; rt; 12 h, 90 - 95 °C
2.4 Solvents: Water ; 30 min, rt

参考文献：

Syntheses, characterizations and crystal structures of the Schiff bases derived from 1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutylamine

Pen, Zhenshan; et al, Huaxue Tongbao, 2009, 72(9), 820-827

合成路线：2 步

186521-85-7

75-12-7

84467-54-9

反应条件：

1.1 Reagents: Formic acid ; 30 min, 160 °C; 24 h, 180 °C
2.1 Reagents: Hydrochloric acid Solvents: Diglyme , Water ; 18 h, reflux
2.2 Reagents: Sodium hydroxide Solvents: Water ; basified

参考文献：

A Study and Identification of Potential By-Products of Sibutramine

Reddy, G. Om; et al, Organic Process Research & Development, 1999, 3(6), 488-492

合成路线：3 步

143-33-9

104-83-6

84467-54-9

反应条件：

1.1 Solvents: Methanol
2.1 Reagents: Potassium hydroxide Solvents: Acetonitrile
3.1 Reagents: Magnesium Solvents: Tetrahydrofuran
3.2 Reagents: Potassium borohydride Solvents: Isopropanol

参考文献：

Synthesis of sibutramine hydrochloride

Shen, Jingshan; et al, Zhongguo Yiyao Gongye Zazhi, 2001, 32(8), 337-339

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1-[1-(4-氯苯基)环丁基]-3-甲基丁胺(84467-54-9) MSDS

基础信息

Name:	1-[1-(4-Chlorophenyl)Cyclobutyl]-3-Methylisobutylamine Citrate Material Safety Data Sheet
Synonym:	None Known.
CAS:	84467-54-9

Section 1 - Chemical Product MSDS Name: 1-[1-(4-Chlorophenyl)Cyclobutyl]-3-Methylisobutylamine Citrate Material Safety Data Sheet
Synonym: None Known.

SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
84467-54-9	1-[1-(4-Chlorophenyl)Cyclobutyl]-3-Met	ca. 100	unlisted

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

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.

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:
Treat symptomatically and supportively.

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.

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.

SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. 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:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 84467-54-9: 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.

SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 173 - 174 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: C21H30ClNO7
Molecular Weight: 443.92

SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 84467-54-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-[1-(4-Chlorophenyl)Cyclobutyl]-3-Methylisobutylamine Citrate - Not listed by ACGIH, IARC, or NTP.

SECTION 12 - ECOLOGICAL INFORMATION

SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.

SECTION 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material.

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# 84467-54-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 84467-54-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 84467-54-9 is not listed on the TSCA inventory. It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 1/16/2002 Revision #2 Date: 10/05/2004 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

SECTION 16 - ADDITIONAL INFORMATION
N/A