1,3-二甲基-4-氯-1H-吡唑[3,4-B]并吡啶-5-甲酸乙酯

1,3-二甲基-4-氯-1H-吡唑[3,4-B]并吡啶-5-甲酸乙酯 基本信息
CAS号 20481-15-6 分子式 C11H12ClN3O2
分子量 253.68500 精确质量 　253.06200
PSA 　57.01000 LogP 　2.10680
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
20481-15-6
3D弹球模型：
立即前往扯扯看
分子式：
C11H12ClN3O2
分子量：
253.68500
中文名称：
1,3-二甲基-4-氯-1H-吡唑[3,4-B]并吡啶-5-甲酸乙酯
英文名称：
ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
中文别名：
1,3-二甲基-4-氯-1H-吡唑[3,4-B]并吡啶-5-甲酸乙酯;
1,3-二甲基-4-氯-1H-吡唑并[3,4-b]吡啶-5-甲酸乙酯;
2-Bromo-2-methylpropanoyl chloride;
2-Bromo-2-methylpropionyl chloride;
a-Bromoisobutyric acid chloride;
a-Bromoisobutyryl chloride;
α-bromoisobutyric acid chloride;
2-Bromoisobutyrylchloride;
Propanoyl chloride, 2-bromo-2-methyl-;
AI3-16502;
NSC 76003;
1-Pentanol, 5-chloro-, acetate;
4,4'-Methylene-bis(2-ethylaniline);
N-(4-fluorophenyl)glycine;
L-4-Fluorophenylglycine;
6-hydroxy-5-nitrosonaphthalene-2-sulfonic acid - iron (3:1);
5-nitroso-6-oxidonaphthalene-2-sulfonate;
2-naphthalenesulfonic acid, 6-hydroxy-5-nitroso-, iron(3+) sodium salt (3:1:3);
Naphthol Green B;
3-aminobutanenitrile;
2-amino-2-methyl-Propanenitri1e;
1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (3S,11E)-;
1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (S)-(-)-;
(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione;
(3S,11E)-13,15-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacycl
英文别名：
ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate;
Ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine 5-carboxylate;
ethyl 4-chloro-5,7-dimethylpyrazolo[3,4-b]pyridine-3-carboxylate;
4-Chloro-1,3-Dimethyl-1H-Pyrazolo[3,4-B]Pyridine-5-Carboxylic Acid Ethyl Ester;
5-carbethoxy-4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine;
Ethyl 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
精确分子量/精确质量：
253.06200
极性分子表面积/PSA：
57.01000
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：
MFCD00067954
InChI：
InChI=1/C11H12ClN3O2/c1-4-17-11(16)7-5-13-10-8(9(7)12)6(2)14-15(10)3/h5H,4H2,1-3H3

物化性质展开↓

密度：
1.38g/cm3
熔点：
89-90ºC
沸点：
356ºC at 760 mmHg
闪点：
169.1°C
折射率：
1.62
蒸汽压：
3E-05mmHg at 25°C
其它信息：

1. 熔点（ºC）：89～90

安全信息展开↓

海关代码：
2933990090
危险类别码：
R36/37/38
安全说明：
S26-S37/39
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。
:
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 20481-33-8

    2-{[(1,3-二甲基-1H-吡唑-5-基)氨基]亚甲基}丙二酸二乙酯

  • →

    ~86%

  • 20481-15-6

    1,3-二甲基-4-氯-1H-吡唑[3,4-B]并吡啶-5-甲酸乙酯

  • 19736-06-2

    19736-06-2

  • →

  • 20481-15-6

    1,3-二甲基-4-氯-1H-吡唑[3,4-B]并吡啶-5-甲酸乙酯

  • 3524-32-1

    5-氨基-1,3-二甲基吡唑

  • +

  • 87-13-8

    乙氧基甲叉丙二酸二乙酯

  • →

  • 20481-15-6

    1,3-二甲基-4-氯-1H-吡唑[3,4-B]并吡啶-5-甲酸乙酯

MSDS 展开↓

Name: Ethyl 4-chloro-1 3-dimethyl-1H-pyrazolo[3 4-b]pyridine-5-carboxylate Material Safety Data Sheet
Synonym:
CAS: 20481-15-6
Section 1 - Chemical Product   MSDS Name:Ethyl 4-chloro-1 3-dimethyl-1H-pyrazolo[3 4-b]pyridine-5-carboxylate Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
20481-15-6 Ethyl 4-chloro-1,3-dimethyl-1H-pyrazol 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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:
Treat symptomatically and supportively.
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 cool, dry place. Store in a tightly closed container.
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# 20481-15-6: 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: Solid
Color: light brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 89 - 90 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: C11H12ClN3O2
Molecular Weight: 254
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 20481-15-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate - 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
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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 20481-15-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20481-15-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20481-15-6 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：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↓

分子结构数据

1、  摩尔折射率：64.48

2、  摩尔体积（cm3/mol）：183.3

3、  等张比容（90.2K）：474.2

4、  表面张力（dyne/cm）：44.7

5、  极化率（10-24cm3）：25.56

计算化学数据

1.疏水参数计算参考值（XlogP）:2.1

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积57

7.重原子数量:17

8.表面电荷:0

9.复杂度:302

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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