-
Name
1-(2-Butenyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
- EINECS
- CAS No. 63906-57-0
- Density 1.28g/cm3
- Solubility
- Melting Point
- Formula C11H14 N4 O2
- Boiling Point 442.4°Cat760mmHg
- Molecular Weight 234.29
- Flash Point 221.3°C
- Transport Information
- Appearance
- Safety Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1H-Purine-2,6-dione,1-(2-butenyl)-3,7-dihydro-3,7-dimethyl- (9CI); NSC 74795
- PSA 61.82000
- LogP 0.00980
1-Butyl theobromine Chemical Properties
Product Name: 1-Butyl theobromine
CAS Registry Number: 63906-57-0
Synonyms: 1-Butyl theobromine ; 1-Crotyl theobromine ; NSC 74795 ; Theobromine, 1-(2'-butenyl)-
IUPAC Name: 1-[(E)-but-2-enyl]-3,7-dimethylpurine-2,6-dione
Molecular Weight: 234.25446 [g/mol]
Molecular Formula: C11H14N4O2
XLogP3: 0.8
H-Bond Acceptor: 3
Surface Tension: 48.7 dyne/cm
Density: 1.28 g/cm3
Flash Point: 221.3 °C
Enthalpy of Vaporization: 69.98 kJ/mol
Boiling Point: 442.4 °C at 760 mmHg
Vapour Pressure: 5.04E-08 mmHg at 25°C
Following is the molecular structure of 1-Butyl theobromine (CAS NO.63906-57-0) is:
1-Butyl theobromine Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 230mg/kg (230mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956. | |
| mouse | LD50 | intravenous | 95mg/kg (95mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946. |
| mouse | LD50 | oral | 667mg/kg (667mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956. |
1-Butyl theobromine Safety Profile
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.
1-Butyl theobromine Specification
Descriptors computed from structure, you can know some information about 1-Butyl theobromine (CAS NO.63906-57-0) :
Canonical SMILES: CC=CCN1C(=O)C2=C(N=CN2C)N(C1=O)C
Isomeric SMILES: C/C=C/CN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI: InChI=1S/C11H14N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h4-
5,7H,6H2,1-3H3/b5-4+
InChIKey: NEXDOZRNANHHKQ-SNAWJCMRSA-N
Related Products
- 1-Butyl theobromine
- 1-Butyl-1-methylpyrrolidinium chloride
- 1-Butyl-2-(2-[3-[2-(1-butyl-1H-benzo[cd]indol-2-ylidene)ethylidene]-2-chloro-cyclohex-1-enyl]vinyl)benzo[cd]indolium tetrafluoroborate
- 1-Butyl-2,3,3-trimethylbenz[e]indolium perchlorate
- 1-Butyl-2,3-dimethylimidazolium bromide
- 1-Butyl-2,3-dimethylimidazolium hexafluorophosphate
- 1-Butyl-2,3-dimethylimidazolium tetrafluoroborate
- 1-butyl-2-methyl-imidazole
- 1-Butyl-2-methylindole
- 1-Butyl-3-(1-naphthoyl)indole
- 6390-69-8
- 639082-38-5
- 639089-44-4
- 639089-54-6
- 639090-53-2
- 639090-54-3
- 639090-55-4
- 639091-78-4
- 63909-35-3
- 63910-43-0
Hot Products
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View