1-甲基-6,7-二甲氧基-3,4-二氢异喹啉

1-甲基-6,7-二甲氧基-3,4-二氢异喹啉 基本信息
CAS号 4721-98-6 分子式 C12H15NO2
分子量 205.25300 精确质量  205.11000
PSA  30.82000 LogP  1.50450

基本信息 展开↓

CAS号:
4721-98-6
3D弹球模型:
立即前往扯扯看
分子式:
C12H15NO2
分子量:
205.25300
中文名称:
1-甲基-6,7-二甲氧基-3,4-二氢异喹啉
英文名称:
1-Methyl-6,7-dimethoxy-3,4-dihydroisoquinoline
中文别名:
1-甲基-6,7-二甲氧基-3,4-二氢异喹啉;
6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline Akos bbs-00006796 1-Methyl-6,7-dimethoxy-3,4-dihydroisoquinoline 3,4-Dihydro-6,7-dimethoxy-1-methylisoquinoline 1-Methyl-6,7-dimethoxy-3,4-dihydroisoquinoline, 99+% 3,4-Dihydro-1-methyl-6,7-dimethoxyisoquinol
英文别名:
1-Methyl-6,7-dimethoxy-3,4-dihydroisoquinoline;
6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline;
6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline
精确分子量/精确质量:
205.11000
极性分子表面积/PSA:
30.82000
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:
MFCD00040276
InChI:
The Key: VASUQTGZAPZKFK-UHFFFAOYSA-N

物化性质展开↓

密度:
1.11g/cm3
熔点:
103-106ºC
沸点:
312.1ºC at 760mmHg
闪点:
117ºC
折射率:
1.543
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

常温常压下稳定,避免与不相容材料,强氧化剂接触。
与强氧化剂反应。

其它信息:

1.      性状:浅黄色结晶性粉末

2.      密度(g/mL,20):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):103-106

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,0.2mmHg):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºC):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(mPa,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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:未确定

安全信息展开↓

海关代码:
2933499090
危险类别码:
R22;R36/37/38
安全说明:
36/37/39-26-22
安全标志:
S22:不要吸入粉尘。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 108-24-7

    乙酸酐

  • +

  • 120-20-7

    3,4-二甲氧基苯乙胺

  • ~98%

  • 4721-98-6

    1-甲基-6,7-二甲氧基-3,4-二氢异喹啉

  • 120-20-7

    3,4-二甲氧基苯乙胺

  • +

  • 64-19-7

    乙酸

  • ~98%

  • 4721-98-6

    1-甲基-6,7-二甲氧基-3,4-二氢异喹啉

  • 57621-03-1

    N-(2-acetyl-4,5-dimethoxyphenethyl)acetamide

  • ~97%

  • 4721-98-6

    1-甲基-6,7-二甲氧基-3,4-二氢异喹啉

毒理性展开↓

生态数据:

对环境有危害,对水体有污染,禁止进入水体。

MSDS 展开↓

Name: 1-Methyl-6 7-Dimethoxy-3 4-Dihydroisoquinoline 99+% Material Safety Data Sheet
Synonym: None Known
CAS: 4721-98-6
Section 1 - Chemical Product   MSDS Name:1-Methyl-6 7-Dimethoxy-3 4-Dihydroisoquinoline 99+% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4721-98-6 1-Methyl-6,7-Dimethoxy-3,4-Dihydroisoq 99+% 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.
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.

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.
Storage:
Keep container closed when not in use. 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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 4721-98-6: 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 minimize contact with skin.
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: Crystalline powder
Color: very slightly yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 108.00 - 109.00 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: C12H15NO2
Molecular Weight: 205.26

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, 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.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4721-98-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Methyl-6,7-Dimethoxy-3,4-Dihydroisoquinoline - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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# 4721-98-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4721-98-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4721-98-6 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:2933499090

概述:
2933499090. 其他含喹琳或异喹啉环系的化合物〔但未进一步稠合的〕. 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:
2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. 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):1.6

2.氢键供体数量:0

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30.8

7.重原子数量:15

8.表面电荷:0

9.复杂度:252

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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