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Name 1-Allyltheobromine
EINECSN/A
CAS No. 2530-99-6
Density1.32g/cm³
PSA61.82000
LogP-0.38030
SolubilityN/A
Melting Point147 °C
FormulaC10H12 N4 O2
Boiling Point431.8°Cat760mmHg
Molecular Weight220.231
Flash Point214.9°C
Transport InformationN/A
AppearanceN/A
SafetyPoison 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 NO_x. See also ALLYL COMPOUNDS.
Risk CodesN/A
Molecular Structure
Hazard SymbolsN/A
SynonymsN/A
Article Data10

1-Allyltheobromine Chemical Properties

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:

1-Allyltheobromine 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.

1-Allyltheobromine 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 NO_x.

1-Allyltheobromine 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

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Product Name

1-Allyltheobromine

1-Allyltheobromine Chemical Properties

1-Allyltheobromine Toxicity Data With Reference

1-Allyltheobromine Safety Profile

1-Allyltheobromine Specification

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