胡椒乙胺

胡椒乙胺 基本信息
CAS号 1484-85-1 分子式 C9H11NO2
分子量 165.18900 精确质量 　165.07900
PSA 　44.48000 LogP 　1.61680
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
1484-85-1
3D弹球模型：
立即前往扯扯看
分子式：
C9H11NO2
分子量：
165.18900
中文名称：
胡椒乙胺
英文名称：
2-(1,3-benzodioxol-5-yl)ethanamine
中文别名：
胡椒乙胺;
3,4-亚甲二氧基苯乙胺;
2-(3,4-亚甲二氧苯基)乙胺;
3,4-亚甲二氧苯乙胺
英文别名：
2-(1,3-benzodioxol-5-yl)ethanamine;
Methylenedioxyphenethylamine;
Phenethylamine,3,4-methylenedioxy;
3,4-methylenedioxyphenylethylamine;
Methylenedioxyphenylethylamine;
2-[3,4-(methylenedioxyphenyl)]ethylamine;
homopiperonylamine;
Benzo-1,3-dioxole-5-ethylamine;
3,4-Methylenedioxyphenethylamine;
1,3-benzodioxole-5-ethanamine;
EINECS 216-060-8
精确分子量/精确质量：
165.07900
极性分子表面积/PSA：
44.48000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00060509
EINECS：
216-060-8
InChI：
InChI=1/C10H13NO3/c1-12-8-4-7(2-3-11)5-9-10(8)14-6-13-9/h4-5H,2-3,6,11H2,1H3

生产制备方法及用途展开↓

制备方法

由胡椒乙腈或胡椒乙叉亚胺经催化加氢制得。将胡椒乙太亚胺、乙醇、镍触媒如入高压釜。用氮置换釜内空气后通入氨气,再通氢。控制压力3-4MPa、温度95-100℃,氢化反应进行至不再吸氢时算起,继续保温、保持氢压30min。冷却至30℃,降压静置,利用釜内余压出料过滤,除去镍触媒(浸入乙醇套用)。滤液先在常压蒸馏回收氨乙醇溶液,再进行减压蒸馏,收集110-140℃(1.33kPa)馏分,得胡椒乙胺。收率80%。采用胡椒乙腈生产时,工艺过程相仿,温度为80-85℃,压力为1MPa左右。得到含量为92-94%的胡椒乙胺。原料消耗定额:胡椒乙腈1050kg/t、兰尼镍23.4kg/t、氢70kg/t、乙醇(99%)982kg/t。

合成制备方法

由胡椒乙腈或胡椒乙叉亚胺经催化加氢制得。将胡椒乙太亚胺、乙醇、镍触媒如入高压釜。用氮置换釜内空气后通入氨气，再通氢。控制压力3-4MPa、温度95-100℃，氢化反应进行至不再吸氢时算起，继续保温、保持氢压30min。冷却至30℃，降压静置，利用釜内余压出料过滤，除去镍触媒（浸入乙醇套用）。滤液先在常压蒸馏回收氨乙醇溶液，再进行减压蒸馏，收集110-140℃（1.33kPa）馏分，得胡椒乙胺。收率80%。采用胡椒乙腈生产时，工艺过程相仿，温度为80-85℃，压力为1MPa左右。得到含量为92-94%的胡椒乙胺。原料消耗定额：胡椒乙腈1050kg/t、兰尼镍23.4kg/t、氢70kg/t、乙醇（99%）982kg/t。

用途简介

该品是医药黄连素和多马胺的中间体。

用途

该品是医药黄连素和多马胺的中间体。

物化性质展开↓

外观与性状：
无色液体
密度：
0.689 g/mL at 25 °C(lit.)
熔点：
−131.5-−131 °C(lit.)
沸点：
64-65 °C(lit.)
闪点：
−15 °F
折射率：
n20/D 1.396(lit.)
蒸汽压：
0.000618mmHg at 25°C
其它信息：

1.性状：该品常温下为液体。

2.沸点（2.67kPa ,ºC）：166

3.沸点（1.33kPa,ºC）：146-148

4. 相对密度(20℃/20℃) ：1.225

5.折射率（n20）：1.5620

安全信息展开↓

包装等级：
II
风险类别：
3
海关代码：
2935009090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R11:Highly Flammable. R43:May cause sensitization by skin contact. R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
安全说明：
S36/37-S61
危险标志：
F,Xi,N

合成路线查看所有的合成路线

  • 1485-00-3

    3,4-亚甲二氧-beta-硝基苯乙烯

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    胡椒乙胺

  • 550358-40-2

    benzyl N-[2-(benzo[1,3]dioxol-5-yl)ethyl]carbamate

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  • 4439-02-5

    1,3-苯并二氧杂环戊烯-5-乙腈

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    ~90%

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SH9670000
CHEMICAL NAME :
Phenethylamine, 3,4-methylenedioxy-
CAS REGISTRY NUMBER :
1484-85-1
BEILSTEIN REFERENCE NO. :
0383838
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H11-N-O2
MOLECULAR WEIGHT :
165.21
WISWESSER LINE NOTATION :
T56 BO DO CHJ G2Z

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Behavioral - excitement Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
JPHYA7 Journal of Physiology. (Cambridge Univ. Press, 32 E. 57th St., New York, NY 10022) V.1- 1878- Volume(issue)/page/year: 76,224,1932

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      Homopiperonylamine    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
Section 3. Composition/information on ingredients.
    Ingredient name:        Homopiperonylamine    
    CAS number:        1484-85-1    
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.    
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.
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.
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:
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.
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:        C9H11NO2    
    Molecular weight:        165.2    
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
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.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
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.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2935009090

概述：
2935009090 其他磺（酰）胺. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:35.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2935009090 other sulphonamides VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:35.0%

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：52.61

2、  摩尔体积（cm3/mol）：165.0

3、  等张比容（90.2K）：424.6

4、  表面张力（dyne/cm）：43.7

5、  极化率（10-24cm3）：20.85

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积44.5

7.重原子数量:12

8.表面电荷:0

9.复杂度:152

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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