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Basic Information
CAS No.: 1024-65-3
Name: 3,7-Dihydro-3,7-dimethyl-1-isopentyl-1H-purine-2,6-dione
Molecular Structure:
Molecular Structure of 1024-65-3 (3,7-Dihydro-3,7-dimethyl-1-isopentyl-1H-purine-2,6-dione)
Formula: C12H18 N4 O2
Molecular Weight: 250.34
Synonyms: Theobromine,1-isopentyl- (6CI,7CI,8CI); 1-Isoamyl-3,7-dimethylxanthine; NSC 3112
Density: 1.27g/cm3
Boiling Point: 436.1°Cat760mmHg
Flash Point: 217.6°C
Safety: Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. See also THEOBROMINE.
PSA: 61.82000
LogP: 0.47980
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Chemistry

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:

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.

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.

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