辛可尼丁

辛可尼丁 基本信息
CAS号 485-71-2 分子式 C19H22N2O
分子量 294.39100 精确质量 　294.17300
PSA 　36.36000 LogP 　3.10250
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等价的CAS号：

118-10-5,485-70-1,485-71-2,550-54-9,40134-63-2,72402-55-2,72402-56-3
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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 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
485-71-2
3D弹球模型：
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分子式：
C19H22N2O
分子量：
294.39100
中文名称：
辛可尼丁
英文名称：
cinchonidine
中文别名：
辛可尼丁;
金鸡尼丁;
4-喹啉基-(5-乙烯基-1-氮杂双环[2.2.2]辛烷-2-基)甲醇;
辛可尼定;
(9S)-6'-甲氧基辛可宁-9-醇;
类金鸡纳碱;
辛可尼啶
英文别名：
cinchonidine;
A-QUINIDINE;
(+)-cinchonine;
Cinchonidine;
Cinchondine;
(-)-CINCHONIDINE;
chinchonidine;
Cinchovatine;
L-CINCHONIDINE;
1-Cinchonidine;
Cinchonan-9-ol, (8α,9R)-
精确分子量/精确质量：
294.17300
极性分子表面积/PSA：
36.36000
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：
MFCD00006783
EINECS：
207-622-3
PubChem：
24856544
BRN：
89690
InChI：
InChI=1/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13-,14+,18-,19-/m1/s1

生产制备方法及用途展开↓

合成制备方法

暂无

用途

暂无

物化性质展开↓

外观与性状：
白色粉末
密度：
1.2 g/cm3
熔点：
204-206ºC
沸点：
464.5ºC at 760 mmHg
闪点：
234.7ºC
水溶解性：
Insoluble
蒸汽压：
0mmHg at 25°C
存储条件/存储方法：

密封保存，放置于通风、干燥地方，避免于其他氧化物接触。

稳定性相关：

按规格使用和贮存，不会发生分解，避免与氧化物接触

其它信息：

1.       性状：白色斜方片状或棱形结晶

2.       密度（g/ m3,25/4℃）：未确定

3.       相对蒸汽密度（g/cm3,空气=1）：未确定

4.       熔点（ºC）：204-206

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：-107.5

8.       闪点（ºC）：未确定

9.       比旋光度（º）：-115

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）：未确定

15.    临界压力（KPa）：未确定

16.    油水（辛醇/水）分配系数的对数值：未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：难溶于水

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
海关代码：
2939200000
危险类别码：
R20/21/22
安全说明：
S36/37
安全标志：
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。
危险标志：
Xn:Harmful;

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    辛可尼丁

化学图谱

  1. 辛可尼丁红外图谱(IR1)

  2. 辛可尼丁红外图谱(IR2)

  3. 辛可尼丁质谱(MS)

  4. 辛可尼丁核磁图(13CNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GD2975000
CHEMICAL NAME :
Cinchonidine
CAS REGISTRY NUMBER :
485-71-2
LAST UPDATED :
199701
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C19-H22-N2-O
MOLECULAR WEIGHT :
294.43
WISWESSER LINE NOTATION :
T66 BNJ EYQ- DT66 A B CNTJ A1U1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
206 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - muscle contraction or spasticity
REFERENCE :
APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 4,265,1948
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Bird - quail
DOSE/DURATION :
>316 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EESADV Ecotoxicology and Environmental Safety. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1977- Volume(issue)/page/year: 6,149,1982
毒理学数据：

急性毒性：大鼠经腹腔LD50：206mg/kg，嗜睡（普通抑郁活动），肌肉收缩或痉挛；

鹌鹑经口LD50：>316mg/kg，除致死剂量外无详细说明。

生态数据：

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

Name: Cinchonidine 98.5-101% (On The Dried Substance) Material Safety Data Sheet
Synonym: Alpha-Quinidine
CAS: 485-71-2
Section 1 - Chemical Product   MSDS Name:Cinchonidine 98.5-101% (On The Dried Substance) Material Safety Data Sheet
Synonym:Alpha-Quinidine
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
485-71-2 Cinchonidine 98% 207-622-3
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Light sensitive.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.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Store protected from light.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from light.
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# 485-71-2: 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: Powder
Color: white to cream
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 200.00 - 203.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: practically insoluble in water
Specific Gravity/Density:
Molecular Formula: C19H22N2O
Molecular Weight: 294.39
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, light, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 485-71-2: GD2975000 LD50/LC50:
Not available.
Carcinogenicity:
Cinchonidine - 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
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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 485-71-2: 2
Canada
CAS# 485-71-2 is listed on Canada's NDSL List.
CAS# 485-71-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 485-71-2 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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：89.42

2、   摩尔体积（m3/mol）：244.5

3、   等张比容（90.2K）：670.1

4、   表面张力（dyne/cm）：56.3

5、   极化率（10-24cm3）：35.45

计算化学数据

1、   疏水参数计算参考值（XlogP）：2.7

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：3

5、   互变异构体数量：未确定

6、   拓扑分子极性表面积（TPSA）：36.4

7、   重原子数量：22

8、   表面电荷：0

9、   复杂度：412

10、   同位素原子数量：0

11、   确定原子立构中心数量：4

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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