2879-15-4

• 常用中文名：8-苄基茶碱
• 常用英文名：8-benzyltheophylline
• CAS号：2879-15-4
• 分子式：C₁₄H₁₄N₄O₂
• 分子量：270.28700
• 发布时间：2018-07-04 02:12:40
• 更新时间：2024-01-02 20:52:29
• 【用途一】
  用作医药中间体

名称

• 中文名: 8-苄基茶碱
• 英文名: 8-benzyl-1,3-dimethyl-7H-purine-2,6-dione
• 英文别名: 1,3-Dimethyl-8-benzyl-xanthin; MFCD00067027; 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; Theophylline,8-benzyl; EINECS 220-725-8; 1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-8-(phenylmethyl); 8-Benzyltheophylline; 8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione; 8-benzytheophylline; 8-Benzyl-1,3-dimethyl-3,7-dihydro-purin-2,6-dion

物化性质

• 密度: 1.335 g/cm3
• 沸点: 556.5ºC
• 熔点: 298-300ºC
• 分子式: C₁₄H₁₄N₄O₂
• 分子量: 270.28700
• 闪点: 290.4ºC
• 精确质量: 270.11200
• PSA: 72.68000
• LogP: 0.55110
• 蒸汽压: 2.02E-12mmHg at 25°C
• 折射率: 1.635
• 储存条件: 2-8℃
• 计算化学:

  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

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

毒性和生态

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

安全

• 海关编码: 2933990090

合成路线

103-82-2 5440-00-6 ~% 2879-15-4

文献：Pretorius, Judey; Malan, Sarel F.; Castagnoli Jr., Neal; Bergh, Jacobus J.; Petzer, Jacobus P. Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 18 p. 8676 - 8684

42963-36-0 64-04-0 ~21% 2879-15-4 6439-85-6

文献：Yoneda, Fumio; Tachibana, Takako; Tanoue, Junko; Yano, Tetsumi; Sakuma, Yoshiharu Heterocycles, 1981 , vol. 15, # 1 p. 341 - 344

58-55-9 100-39-0 ~% 2879-15-4

文献：Bhushan; Lister Australian Journal of Chemistry, 1976 , vol. 29, p. 891,894,897

5417-22-1 ~% 2879-15-4

文献：Kostolansky et al. Chemicke Zvesti, 1956 , vol. 10, p. 96,106 Chem.Abstr., 1956 , p. 13 947

58-55-9 100-44-7 ~% 2879-15-4

文献：Serchi et al. Farmaco, Edizione Scientifica, 1955 , vol. 10, p. 733,736

103-82-2 58481-36-0 ~% 2879-15-4

文献：Bhushan; Lister Australian Journal of Chemistry, 1976 , vol. 29, p. 891,894,897

5440-00-6 949-01-9 ~% 2879-15-4

文献：Hager; Kramer Journal of the American Pharmaceutical Association (1912-1977), 1955 , vol. 44, p. 649,652

58-55-9 100-39-0 ~% 2879-15-4 1807-85-8 详细

文献：Serchi et al. Farmaco, Edizione Scientifica, 1955 , vol. 10, p. 733,736 Full Text Show Details Bhushan; Lister Australian Journal of Chemistry, 1976 , vol. 29, p. 891,894,897 Full Text Show Details Hager et al. Journal of the American Pharmaceutical Association (1912-1977), 1953 , vol. 42, p. 36,38, 43 Journal of the American Pharmaceutical Association (1912-1977), 1954 , vol. 43, p. 152,154

上下游产品

上游产品  10
103-82-2 5440-00-6 42963-36-0 64-04-0
58-55-9 100-39-0 5417-22-1 100-44-7
58481-36-0 949-01-9
下游产品  2
6329-79-9 5426-88-0

海关

海关编码	2933990090
中文概述	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
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%