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Cas Database |
| Name |
1-Allyltheobromine |
EINECS | N/A |
| CAS No. | 2530-99-6 | Density | 1.32g/cm3 |
| PSA | 61.82000 | LogP | -0.38030 |
| Solubility | N/A | Melting Point |
147 °C |
| Formula | C10H12 N4 O2 | Boiling Point | 431.8°Cat760mmHg |
| Molecular Weight | 220.231 | Flash Point | 214.9°C |
| Transport Information | N/A | Appearance | N/A |
| 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. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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 |
Article Data | 10 |
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 NOx.
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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