白屈菜赤碱

白屈菜赤碱 基本信息
CAS号 3895-92-9 分子式 C21H18ClNO4
分子量 383.82500 精确质量 　383.09200
PSA 　40.80000 LogP 　0.72060
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目录
基本信息 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：
3895-92-9
3D弹球模型：
立即前往扯扯看
分子式：
C21H18ClNO4
分子量：
383.82500
中文名称：
白屈菜赤碱
英文名称：
1,2-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium chloride
中文别名：
白屈菜赤碱;
盐酸白屈菜红碱
英文别名：
1,2-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium chloride;
CHELERYTHRINE CHLORIDE;
1,2-Dimethoxy-N-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium chloride;
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium,chloride;
1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridiniumchloride
精确分子量/精确质量：
383.09200
极性分子表面积/PSA：
40.80000
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：
MFCD00060717
EINECS：
223-444-9
PubChem：
24278305
InChI：
InChI=1/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)

物化性质展开↓

外观与性状：
黄色至橙色固体
密度：
1.36g/cm3
熔点：
195-205ºC
沸点：
711.4ºC at 760 mmHg
闪点：
219.3ºC
折射率：
1.681
存储条件/存储方法：

常温，避光，通风干燥处，密封保存

稳定性相关：

常温常压下稳定，黄色至橘黄色粉末，溶于二甲亚砜，>10mg/mL

安全信息展开↓

海关代码：
2933990090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R20/21/22
安全说明：
S36/37
RTECS号：
FL9200000
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志：
Xn

合成路线查看所有的合成路线

  • 28342-33-8

    1(2H)-酞嗪酮,4-[[(3,4-二甲氧苯基)亚甲基]氨基]-2-甲基-

  • →

    ~98%

  • 3895-92-9

    白屈菜赤碱

  • 4070-42-2

    4070-42-2

  • →

    ~97%

  • 3895-92-9

    白屈菜赤碱

  • 6880-91-7

    1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

  • →

    ~91%

  • 3895-92-9

    白屈菜赤碱

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
FL9200000
CHEMICAL NAME :
Chelerythrine, chloride
CAS REGISTRY NUMBER :
3895-92-9
LAST UPDATED :
198605
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C21-H18-N-O4.Cl

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
95 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PLMEAA Planta Medica. (Georg Thieme Verlag, Postfach 732, D-7000 Stuttgart 1, Fed. Rep. Ger.) V.1- 1953- Volume(issue)/page/year: 43,161,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
18500 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PLMEAA Planta Medica. (Georg Thieme Verlag, Postfach 732, D-7000 Stuttgart 1, Fed. Rep. Ger.) V.1- 1953- Volume(issue)/page/year: 43,161,1981
生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Name: Chelerythrine chloride Material Safety Data Sheet
Synonym:
CAS: 3895-92-9
Section 1 - Chemical Product   MSDS Name:Chelerythrine chloride Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3895-92-9 Chelerythrine chloride 223-444-9
Hazard Symbols: XN
Risk Phrases: 20/21/22
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May be fatal if inhaled. Harmful if inhaled. The toxicological properties of this substance have not been fully investigated.
Chronic:
Not available.
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:
Get medical aid. 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:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a tightly closed container. Deep freeze (below -20C).
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 3895-92-9: Personal Protective Equipment Eyes: Not available.
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: yellow
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 213-214 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.
Specific Gravity/Density:
Molecular Formula: C21H18NO4Cl
Molecular Weight: 383.5833
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3895-92-9: FL9200000 LD50/LC50:
Not available.
Carcinogenicity:
Chelerythrine chloride - 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
No information available.
IMO
No information available.
RID/ADR
No information available.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 3895-92-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3895-92-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3895-92-9 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:0

3.氢键受体数量:5

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40.8

7.重原子数量:27

8.表面电荷:0

9.复杂度:516

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:2

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