8-benzyltheophylline

Modify Date: 2024-01-02 20:52:29

8-benzyltheophylline Structure
8-benzyltheophylline structure
Common Name 8-benzyltheophylline
CAS Number 2879-15-4 Molecular Weight 270.28700
Density 1.335 g/cm3 Boiling Point 556.5ºC
Molecular Formula C14H14N4O2 Melting Point 298-300ºC
MSDS N/A Flash Point 290.4ºC

 Names

Name 8-benzyl-1,3-dimethyl-7H-purine-2,6-dione
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.335 g/cm3
Boiling Point 556.5ºC
Melting Point 298-300ºC
Molecular Formula C14H14N4O2
Molecular Weight 270.28700
Flash Point 290.4ºC
Exact Mass 270.11200
PSA 72.68000
LogP 0.55110
Vapour Pressure 2.02E-12mmHg at 25°C
Index of Refraction 1.635
Storage condition 2-8℃

 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

 Toxicological Information

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

 Safety Information

HS Code 2933990090

 Synthetic Route

~%

8-benzyltheophylline Structure

8-benzyltheophylline

CAS#:2879-15-4

Literature: 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

~21%

8-benzyltheophylline Structure

8-benzyltheophylline

CAS#:2879-15-4

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

~%

8-benzyltheophylline Structure

8-benzyltheophylline

CAS#:2879-15-4

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

~%

8-benzyltheophylline Structure

8-benzyltheophylline

CAS#:2879-15-4

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

~%

8-benzyltheophylline Structure

8-benzyltheophylline

CAS#:2879-15-4

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

~%

8-benzyltheophylline Structure

8-benzyltheophylline

CAS#:2879-15-4

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

~%

8-benzyltheophylline Structure

8-benzyltheophylline

CAS#:2879-15-4

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

~%

8-benzyltheophylline Structure

8-benzyltheophylline

CAS#:2879-15-4

Detail
Literature: 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

 Customs

HS Code 2933990090
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%

 Synonyms

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
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