2-甲基-4-氨基嘧啶-5-腈

2-甲基-4-氨基嘧啶-5-腈 基本信息
CAS号 698-29-3 分子式 C6H6N4
分子量 134.14143 精确质量  134.05925
PSA  75.59000 LogP  0.82008

基本信息 展开↓

CAS号:
698-29-3
3D弹球模型:
立即前往扯扯看
分子式:
C6H6N4
分子量:
134.14143
中文名称:
2-甲基-4-氨基嘧啶-5-腈
英文名称:
5-Pyrimidinecarbonitrile, 4-amino-2-methyl-
中文别名:
2-甲基-4-氨基嘧啶-5-腈;
4-氨基-5-氰基-2-甲基嘧啶;
4-氨基-2-甲基-5-腈
英文别名:
5-Pyrimidinecarbonitrile, 4-amino-2-methyl-;
4-Amino-2-methyl-5-pyrimidinecarbonitrile;
2-Methyl-4-amino-5-cyanopyrimidine;
4-Amino-5-cyano-2-methylpyrimidine;
5-Cyano-4-amino-2-methylpyrimidine;
NSC 459;
Pynitrile
精确分子量/精确质量:
134.05925
极性分子表面积/PSA:
75.59000
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:
211-814-2
InChI:
InChI=1/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)

物化性质展开↓

外观与性状:
灰白-黄色结晶固体
密度:
1.27 g/cm3
熔点:
249ºC
沸点:
315.6ºC at 760 mmHg
闪点:
144.7ºC

安全信息展开↓

海关代码:
2933599090
危险类别码:
R20/21/22
安全说明:
S36/37
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 16849-88-0

    (二甲基氨亚甲基)丙二腈

  • +

  • 124-42-5

    盐酸乙脒

  • ~92%

  • 698-29-3

    2-甲基-4-氨基嘧啶-5-腈

  • 38238-93-6

    2-(diethylaminomethylidene)propanedinitrile

  • +

  • 124-42-5

    盐酸乙脒

  • ~64%

  • 698-29-3

    2-甲基-4-氨基嘧啶-5-腈

  • 64-17-5

    乙醇

  • +

  • 143-37-3

    乙脒

  • +

  • 123-06-8

    乙氧基亚甲基丙二腈

  • 698-29-3

    2-甲基-4-氨基嘧啶-5-腈

MSDS 展开↓

Name: 4-Amino-2-methylpyrimidine-5-carbonitrile 97% Material Safety Data Sheet
Synonym:
CAS: 698-29-3
Section 1 - Chemical Product   MSDS Name:4-Amino-2-methylpyrimidine-5-carbonitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
698-29-3 4-Amino-2-methylpyrimidine-5-carbonitr 97% 211-814-2
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:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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 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# 698-29-3: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 249 - 252 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: C6H6N4
Molecular Weight: 134

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 698-29-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Amino-2-methylpyrimidine-5-carbonitrile - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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# 698-29-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 698-29-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 698-29-3 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:2933599090

概述:
2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 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:
2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. 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):0.5

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:0

5.互变异构体数量:3

6.拓扑分子极性表面积:75.6

7.重原子数量:10

8.表面电荷:0

9.复杂度:158

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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