4-吡啶基偕胺肟

4-吡啶基偕胺肟 基本信息
CAS号 1594-57-6 分子式 C6H7N3O
分子量 137.14 精确质量  137.05891
PSA  69.0 A2 LogP  -0.342±0.398

基本信息 展开↓

CAS号:
1594-57-6
3D弹球模型:
立即前往扯扯看
分子式:
C6H7N3O
分子量:
137.14
中文名称:
4-吡啶基偕胺肟
英文名称:
4-Pyridinecarboximidamide, N-hydroxy-
中文别名:
4-吡啶基偕胺肟;
4-吡啶基氨肟;
异烟碱氨肟
英文别名:
4-Pyridinecarboximidamide, N-hydroxy-;
N‘-Hydroxypyridine-4-carboximidamide;
Isonicotinamidoxime;
N'-HYDROXYPYRIDINE-4-CARBOXIMIDAMIDE;
4-Pyridylamidoxime;
N-Hydroxyisonicotinamidine
精确分子量/精确质量:
137.05891
极性分子表面积/PSA:
69.0 A2
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:
MFCD00125873
PubChem:
24878636
InChI:
InChI=1/C6H7N3O/c7-6(9-10)5-1-3-8-4-2-5/h1-4,10H,(H2,7,9)

物化性质展开↓

密度:
1.31±0.1 g/cm3
熔点:
172-174 °C
沸点:
278.2±32.0 °C
闪点:
122.1±25.1 °C
水溶解性:
Soluble (64 g/L)
折射率:
1.62
蒸汽压:
0mmHg at 25°C
蒸汽密度:
2.07E-3 Torr
存储条件/存储方法:

常温  ,避光,通风干燥处

稳定性相关:

常温常压下稳定

其它信息:

1.       性状:未确定

2.       密度(g/mL,15):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):128-133

5.       沸点(ºC,常压):未确定

6.       折射率未确定

7.       闪点(ºC):未确定

8.       自燃点或引燃温度(ºC):未确定

9.       比旋光度(º): 未确定

10.    蒸气压(kPa,25ºC):未确定

11.    饱和蒸气压(kPa,60ºC):未确定

12.    燃烧热(KJ/mol):未确定

13.    临界温度(ºC):未确定

14.    临界压力(KPa):未确定

15.    油水(辛醇/水)分配系数的对数值:未确定

16.    爆炸上限(%,V/V):未确定

17.    爆炸下限(%,V/V):未确定

18.    溶解性:未确定

安全信息展开↓

海关代码:
2933399090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S36
RTECS号:
NS1050000
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:
Xi: Irritant;

合成路线查看所有的合成路线

  • 100-48-1

    4-氰基吡啶

  • ~92%

  • 1594-57-6

    4-吡啶基偕胺肟

  • 55-22-1

    异烟酸

  • 1594-57-6

    4-吡啶基偕胺肟

  • 100-48-1

    4-氰基吡啶

  • +

  • 5470-11-1

    盐酸羟胺

  • 1594-57-6

    4-吡啶基偕胺肟

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NS1050000
CHEMICAL NAME :
Isonicotinamidoxime
CAS REGISTRY NUMBER :
1594-57-6
LAST UPDATED :
198609
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C6-H7-N3-O
MOLECULAR WEIGHT :
137.16

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
321 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - excitement
REFERENCE :
AITEAT Archivum Immunologiae et Therapiae Experimentalis. (Ars Polona, POB 1001, 00-068 Warsaw 1, Poland) V.10- 1962- Volume(issue)/page/year: 25,839,1977
毒理学数据:

1、急性毒性:小鼠腹腔 LD50321mg/kg

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: N -Hydroxypyridine-4-carboximidamide Material Safety Data Sheet
Synonym:
CAS: 1594-57-6
Section 1 - Chemical Product   MSDS Name:N -Hydroxypyridine-4-carboximidamide Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1594-57-6 N'-Hydroxypyridine-4-carboximidamide unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Moisture sensitive.
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# 1594-57-6: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C6H7N3O
Molecular Weight: 137.14

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1594-57-6: NS1050000 LD50/LC50:
Not available.
Carcinogenicity:
N'-Hydroxypyridine-4-carboximidamide - 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: 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# 1594-57-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1594-57-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1594-57-6 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:2933399090

概述:
2933399090. 其他结构含非稠合吡啶环的化合物. 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:
2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) 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):-0.1

2.氢键供体数量:2

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:5

6.拓扑分子极性表面积67.5

7.重原子数量:10

8.表面电荷:0

9.复杂度:213

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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