8-苄基茶碱

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品

8-苄基茶碱 基本信息

中文名称:
8-苄基茶碱 
中文别名:
8-苄基茶碱;
2-Methyl-2-propen-1-amine;
2-methylprop-2-en-1-amine;
2-methylprop-2-en-1-aminium;
2-Methylallylamine;
Diacetoneacrylamide;
Diacetone acrylamide;
D-Glucal-3,4,5-tri-O-acetate;
3,4,6-Tri-O-acetyl-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol;
1,3,4-tri-O-acetyl-2,6-anhydro-5-deoxyhex-5-enitol;
1,2-Dideoxy-3,4,6-Tri-O-Acetyl-D-Arabino-1-Hexenopyranoside;
3,4,6-Tri-O-Acetyl-1,5-Anhydro-D-Arabino-Hex-1-Enitol;
(-)-Tri-O-Acetyl-D-Glucal;
Tri-O-acetyl-D-glu 
英文名称:
1H-Purine-2,6-dione,3,9-dihydro-1,3-dimethyl-8-(phenylmethyl)-
英文别名:
8-benzyl-1,3-dimethyl-7H-purine-2,6-dione;
1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-8-(phenylmethyl);
EINECS 220-725-8;
8-Benzyltheophylline;
1,3-Dimethyl-8-benzyl-xanthin;
Theophylline,8-benzyl;
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione;
8-benzytheophylline;
8-benzyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione;
8-benzyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione;
8-Benzyl-1,3-dimethyl-3,7-dihydro-purin-2,6-dion 
CAS No.:
2879-15-4
分 子 式:
C14H14N4O2
分 子 量:
270.28700
精确分子量:
270.11200
PSA:
72.68000
EINECS:
220-725-8
InChI:
InChI=1/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)
分子结构式:
SDS:
查看

8-苄基茶碱 物化性质

密度:
1.335 g/cm3
熔点:
298-300ºC
沸点:
556.5ºC
闪点:
290.4ºC
折射率:
1.635
蒸汽压:
2.02E-12mmHg at 25°C

8-苄基茶碱 安全信息

海关代码:
2933990090

8-苄基茶碱 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH4791000
CHEMICAL NAME :
Theophylline, 8-benzyl-
CAS REGISTRY NUMBER :
2879-15-4
LAST UPDATED :
199409
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C14-H14-N4-O2
MOLECULAR WEIGHT :
270.32

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 42,36,1952

8-苄基茶碱 MSDS

Name: 8-Benzyltheophylline 99% Material Safety Data Sheet
Synonym: 1H-Purine-2,6-Dione; 3,7-Dihydro-1,3-Dimethyl-8-(Phenylmethyl)-
CAS: 2879-15-4
Section 1 - Chemical Product   MSDS Name:8-Benzyltheophylline 99% Material Safety Data Sheet
Synonym:1H-Purine-2,6-Dione; 3,7-Dihydro-1,3-Dimethyl-8-(Phenylmethyl)-

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2879-15-4 8-Benzyltheophylline 99 220-725-8
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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. 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:
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 adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2879-15-4: 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 prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: very slightly yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 292 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: insoluble
Specific Gravity/Density:
Molecular Formula: C14H14N4O2
Molecular Weight: 270.27

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# 2879-15-4: XH4791000 LD50/LC50:
Not available.
Carcinogenicity:
8-Benzyltheophylline - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 2879-15-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2879-15-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2879-15-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

8-苄基茶碱 海关数据

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%

8-苄基茶碱 分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:1

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:4

6.拓扑分子极性表面积:69.3

7.重原子数量:20

8.表面电荷:0

9.复杂度:408

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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