9-胺-1,2,3,4-四氢盐酸氯酯

9-胺-1,2,3,4-四氢盐酸氯酯 基本信息
CAS号 321-64-2 分子式 C13H14N2
分子量 198.26400 精确质量 　198.11600
PSA 　38.91000 LogP 　3.27700
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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：
321-64-2
3D弹球模型：
立即前往扯扯看
分子式：
C13H14N2
分子量：
198.26400
中文名称：
9-胺-1,2,3,4-四氢盐酸氯酯
英文名称：
tacrine
中文别名：
9-胺-1,2,3,4-四氢盐酸氯酯;
他克林
英文别名：
tacrine;
1,2,3,4-tetrahydro-5-aminoacridine;
Tetrahydroaminoacridine;
Cognex;
1,2,3,4-tetrahydroacridin-9-amine;
Tacrine;
Tetrahydroaminacrine;
Romotal;
Tetrahydroaminocrin;
Tetrahydroaminocrine;
1,2,3,4-tetrahydro-9-acridinamine;
Tenakrin;
1,2,3,4-tetrahdyroacridin-9-amine;
1,2,3,4-tetrahydro-9-amino-acridine;
9-amino-1,2,3,4-tetrahydroacridine
精确分子量/精确质量：
198.11600
极性分子表面积/PSA：
38.91000
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。
EINECS：
206-291-2
InChI：
InChI=1/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)

生产制备方法及用途展开↓

制备方法

苯胺和羟胺及水合三氯乙醛反应后,再硫酸催化环合得靛红,收率 63.4%。靛红、过量的盐酸羟胺、乙酸钠三水合物和水,在60℃剧烈搅拌后室温放置过夜。过滤,乙醇-水重结晶,得靛红-3-肟,收率92%。靛红-3-肟加热至熔融,剧烈分解生成邻氨基苯甲腈,用乙醚溶解收集。蒸出乙醚后减压蒸馏得产品,收率86.8%,沸点112～114℃/0.8kPa,熔点48～50℃。邻氨基苯甲腈溶于环己酮,加入等摩尔的无水二氯化锌,搅拌回流。冷却过滤,固体用乙醚洗数次后,悬于水中。加30%氢氧化钠至强碱性,用二氯甲烷提取。提取液水洗,干燥,浓缩,用甲苯重结晶,得微黄色片状的他克林结晶,收率92.6%,熔点182～184℃。

用途简介

有中枢神经系统活性的毒扁豆碱酯酶药物。用于治疗阿尔茨海默病。

物化性质展开↓

密度：
1.195g/cm3
熔点：
283-284ºC
沸点：
409.4ºC at 760mmHg
闪点：
230.5ºC

安全信息展开↓

海关代码：
2933990090
危险类别码：
R25

合成路线查看所有的合成路线

  • 108-94-1

    环己酮

  • +

  • 1885-29-6

    2-氨基苯甲腈

  • →

    ~92%

  • 321-64-2

    9-胺-1,2,3,4-四氢盐酸氯酯

  • 65197-42-4

    9-hydrazino-1,2,3,4-tetrahydroacridine

  • →

    ~88%

  • 321-64-2

    9-胺-1,2,3,4-四氢盐酸氯酯

  • 110166-26-2

    9-amino acridine

  • →

    ~80%

  • 92-81-9

    9,10-二氫吖啶

  • +

  • 321-64-2

    9-胺-1,2,3,4-四氢盐酸氯酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AR9532100
CHEMICAL NAME :
Acridine, 1,2,3,4-tetrahydro-9-amino-
CAS REGISTRY NUMBER :
321-64-2
BEILSTEIN REFERENCE NO. :
0147610
LAST UPDATED :
199707
DATA ITEMS CITED :
17
MOLECULAR FORMULA :
C13-H14-N2
MOLECULAR WEIGHT :
198.29
WISWESSER LINE NOTATION :
T C666 BNT&&J IZ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
294 mg/kg/14W-I
TOXIC EFFECTS :
Liver - fatty liver degeneration Liver - liver function tests impaired Blood - changes in cell count (unspecified)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
84 mg/kg/6W-I
TOXIC EFFECTS :
Liver - hepatitis (hepatocellular necrosis), zonal Liver - liver function tests impaired
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
176 mg/kg/7W-I
TOXIC EFFECTS :
Gastrointestinal - nausea or vomiting Liver - liver function tests impaired
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
70 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
30 mg/kg
TOXIC EFFECTS :
Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
20 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
34 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
39800 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
20 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
25 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
29 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Mammal - species unspecified
DOSE/DURATION :
31 mg/kg
TOXIC EFFECTS :
Behavioral - euphoria Behavioral - antipsychotic
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
620 mg/kg/18W-C
TOXIC EFFECTS :
Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
Cytogenetic analysis

MUTATION DATA

TEST SYSTEM :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
REFERENCE :
ACNSAX Activitas Nervosa Superior. (Avicenum, Malostranske nam. 28, Prague 1, Czechoslovakia) V.1- 1959- Volume(issue)/page/year: 26,84,1984

MSDS 展开↓

Name: 9-Amino-1 2 3 4-tetrahydroacridine hydrochloride hydrate 99+% (tlc) Material Safety Data Sheet
Synonym: THA; Tacrine hydrochlorid
CAS: 321-64-2
Section 1 - Chemical Product   MSDS Name:9-Amino-1 2 3 4-tetrahydroacridine hydrochloride hydrate 99+% (tlc) Material Safety Data Sheet
Synonym:THA; Tacrine hydrochlorid
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
321-64-2 9-Amino-1,2,3,4-tetrahydroacridine hyd 99+% 206-291-2
Hazard Symbols: T
Risk Phrases: 25
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic if swallowed.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:
Harmful if swallowed.
Inhalation:
May cause respiratory tract irritation.
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.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Get medical aid immediately. 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:
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.
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.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 321-64-2: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 283 - 284 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: soluble in water
Specific Gravity/Density:
Molecular Formula: C13H14N2.HCl.xH2O
Molecular Weight: 234.72
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acid chlorides, acid anhydrides.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 321-64-2: AR9532100 LD50/LC50:
CAS# 321-64-2: Oral, mouse: LD50 = 39800 ug/kg; Oral, rat: LD50 = 70 mg/kg.
Carcinogenicity:
9-Amino-1,2,3,4-tetrahydroacridine hydrochloride hydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 25 Toxic if swallowed.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 321-64-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 321-64-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 321-64-2 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2933990090

概述：
2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素：
品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

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:2

4.可旋转化学键数量:0

5.互变异构体数量:10

6.拓扑分子极性表面积:38.9

7.重原子数量:15

8.表面电荷:0

9.复杂度:229

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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