苯丁酰脲

苯丁酰脲 基本信息
CAS号 90-49-3 分子式 C11H14N2O2
分子量 206.24100 精确质量  206.10600
PSA  72.19000 LogP  2.46630

等价的CAS号:

90-49-3,6192-36-5,6509-32-6

基本信息 展开↓

CAS号:
90-49-3
3D弹球模型:
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分子式:
C11H14N2O2
分子量:
206.24100
中文名称:
苯丁酰脲
英文名称:
2-PHENYLBUTYRYLUREA
中文别名:
苯丁酰脲;
乙苯乙酰脲;
Beta刴ethoxynaph-talene;
1-((乙基)苯乙酰)脲
英文别名:
2-PHENYLBUTYRYLUREA;
Phenuride;
Lircapyl;
PHENETURIDE;
S 46;
Benuride;
ETHYLPHENACEMIDE;
PBU
精确分子量/精确质量:
206.10600
极性分子表面积/PSA:
72.19000
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:
MFCD00069050
EINECS:
201-998-2
InChI:
The Key: AJOQSQHYDOFIOX-UHFFFAOYSA-N

物化性质展开↓

密度:
1.15g/cm3
折射率:
1.547

安全信息展开↓

包装等级:
III
风险类别:
6.1(b)

合成路线查看所有的合成路线

  • 744-80-9

    苯甲酰苯巴比妥

  • ~30%

  • 90-49-3

    苯丁酰脲

  • +

  • 50-06-6

    苯巴比妥

  • 7732-18-5

  • +

  • 57-30-7

    苯巴比妥钠

  • 90-49-3

    苯丁酰脲

  • 57-13-6

    尿素

  • 90-49-3

    苯丁酰脲

化学图谱

  1. 2-苯丁酰脲质谱(MS)

  2. 2-苯丁酰脲红外图谱(IR1)

  3. 2-苯丁酰脲红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YU1225000
CHEMICAL NAME :
Urea, (2-phenylbutyryl)-
CAS REGISTRY NUMBER :
90-49-3
LAST UPDATED :
199309
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C11-H14-N2-O2
MOLECULAR WEIGHT :
206.27
WISWESSER LINE NOTATION :
ZVMVY2&R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>2063 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity)
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 18,524,1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
910 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,114,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
312 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 22,641,1967
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 91,437,1952
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
641 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 91,437,1952

MSDS 展开↓

Name: Pheneturide Material Safety Data Sheet
Synonym: alpha-Phenyl-alpha-ethylacetyl ure
CAS: 90-49-3
Section 1 - Chemical Product   MSDS Name:Pheneturide Material Safety Data Sheet
Synonym:alpha-Phenyl-alpha-ethylacetyl ure

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
90-49-3 Pheneturide 201-998-2
Hazard Symbols: XN
Risk Phrases: 22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. 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:
Harmful if swallowed. May cause irritation of the digestive tract.
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. Immediately 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# 90-49-3: 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: Crystalline powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 149 - 152 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: C11H14N2O2
Molecular Weight: 206.24

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 90-49-3: YU1225000 LD50/LC50:
CAS# 90-49-3: Oral, mouse: LD50 = 910 mg/kg; Oral, rat: LD50 = >2063 mg/kg.
Carcinogenicity:
Pheneturide - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
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# 90-49-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 90-49-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 90-49-3 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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56.89

2、  摩尔体积(cm3/mol):179.2

3、  等张比容(90.2K):469.0

4、  表面张力(dyne/cm):46.8

5、  极化率(10-24cm3):22.55

计算化学数据


1.疏水参数计算参考值(XlogP):1.8

2.氢键供体数量:2

3.氢键受体数量:2

4.可旋转化学键数量:3

5.互变异构体数量:5

6.拓扑分子极性表面积72.2

7.重原子数量:15

8.表面电荷:0

9.复杂度:235

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:1

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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