-
Name
3,7-Dihydro-3,7-dimethyl-1-isopentyl-1H-purine-2,6-dione
- EINECS
- CAS No. 1024-65-3
- Density 1.27g/cm3
- Solubility
- Melting Point
- Formula C12H18 N4 O2
- Boiling Point 436.1°Cat760mmHg
- Molecular Weight 250.34
- Flash Point 217.6°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. See also THEOBROMINE.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Theobromine,1-isopentyl- (6CI,7CI,8CI); 1-Isoamyl-3,7-dimethylxanthine; NSC 3112
- PSA 61.82000
- LogP 0.47980
1-Isoamyl theobromine Chemical Properties
Product Name: 1-Isoamyl theobromine
CAS Registry Number: 1024-65-3
Synonyms: 1-Isoamyl-3,7-dimethylxanthine ; 1-Isoamyltheobromine ; NSC 3112 ; 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(3-methylbutyl)- (9CI) ; Theobromine, 1-isopentyl-
IUPAC Name: 3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione
Molecular Weight: 250.29692 [g/mol]
Molecular Formula: C12H18N4O2
XLogP3: 1.6
H-Bond Acceptor: 3
Surface Tension: 45.4 dyne/cm
Density: 1.27 g/cm3
Flash Point: 217.6 °C
Enthalpy of Vaporization: 69.25 kJ/mol
Boiling Point: 436.1 °C at 760 mmHg
Vapour Pressure: 8.29E-08 mmHg at 25°C
Following is the molecular structure of 1-Isoamyl theobromine (CAS NO.1024-65-3) is:
1-Isoamyl theobromine Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 222mg/kg (222mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956. | |
| mouse | LD50 | intravenous | 200mg/kg (200mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946. |
| mouse | LD50 | oral | 772mg/kg (772mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956. |
1-Isoamyl theobromine Safety Profile
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. See also THEOBROMINE.
1-Isoamyl theobromine Specification
Descriptors computed from structure, you can know some information about 1-Isoamyl theobromine (CAS NO.1024-65-3) :
Canonical SMILES: CC(C)CCN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI: InChI=1S/C12H18N4O2/c1-8(2)5-6-16-11(17)9-10(13-7-14(9)3)15(4)12(16)18/
h7-8H,5-6H2,1-4H3
InChIKey: VLJKEQVJDMCCRE-UHFFFAOYSA-N
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