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Basic Information
CAS No.: 2530-99-6
Name: 1-Allyl-3,7-dimethylxanthine
Article Data: 10
Molecular Structure:
Molecular Structure of 2530-99-6 (1-Allyl-3,7-dimethylxanthine)
Formula: C10H12 N4 O2
Molecular Weight: 220.231
Synonyms: 1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propenyl)- (9CI); Theobromine, 1-allyl- (6CI,7CI,8CI);1-Allyl-3,7-dihydro-3,7-dimethyl-2,6-dioxopurine; 1-Allyltheobromine;N1-Allyltheobromine; NSC 40882
Density: 1.32g/cm3
Melting Point: 147 °C
Boiling Point: 431.8°Cat760mmHg
Flash Point: 214.9°C
Safety: Poison by ingestion, subcutaneous, intraperitoneal and intravenous routes. Human systemic effects by ingestion: changes in motor activity and nausea or vomiting. When heated to decomposition it emits highly toxic NOx. See also ALLYL COMPOUNDS.
PSA: 61.82000
LogP: -0.38030
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Chemistry

Product Name: 1-Allyltheobromine 
CAS Registry Number: 2530-99-6 
Synonyms: 1-Allyltheobromine ; 5-26-13-00565 (Beilstein Handbook Reference) ; Allyltheobromine ; BRN 0226010 ; NSC 40882 
Systematic Name: 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(2-propenyl)- (9CI) ; Theobromine, 1-allyl- 
IUPAC Name: 3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
Molecular Weight: 220.22788 [g/mol]
Molecular Formula: C10H12N4O2
XLogP3: 0.6
H-Bond Acceptor: 3 
Surface Tension: 50.5 dyne/cm
Density: 1.32 g/cm3
Flash Point: 214.9 °C
Enthalpy of Vaporization: 68.74 kJ/mol
Boiling Point: 431.8 °C at 760 mmHg
Vapour Pressure: 1.17E-07 mmHg at 25°C
Following is the molecular structure of 1-Allyltheobromine (CAS NO.2530-99-6) is:

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TDLo oral 26mg/kg (26mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

GASTROINTESTINAL: NAUSEA OR VOMITING		 Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946.
mouse LD50 intraperitoneal 102mg/kg (102mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.
mouse LD50 intravenous 40mg/kg (40mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946.
mouse LD50 oral 191mg/kg (191mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.
mouse LDLo subcutaneous 125mg/kg (125mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 25, Pg. 361, 1921.
rabbit LDLo intravenous 50mg/kg (50mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: EXCITEMENT		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 25, Pg. 361, 1921.
rabbit LDLo subcutaneous 100mg/kg (100mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 25, Pg. 361, 1921.

Safety Profile

Poison by ingestion, subcutaneous, intraperitoneal and intravenous routes. Human systemic effects by ingestion: changes in motor activity and nausea or vomiting. When heated to decomposition it emits highly toxic NOx.

Specification

Descriptors computed from structure, you can know some information about 1-Allyltheobromine (CAS NO.2530-99-6) :
Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)CC=C
InChI: InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3
InChIKey: BTFHIKZOEZREBX-UHFFFAOYSA-N
Exact Mass: 220.096026
MonoIsotopic Mass: 220.096026
Topological Polar Surface Area: 58.4
Heavy Atom Count: 16