- 1-Butyl theobromine
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| Name |
1-Butyl theobromine |
EINECS | N/A |
| CAS No. | 63906-57-0 | Density | 1.28g/cm3 |
| PSA | 61.82000 | LogP | 0.00980 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C11H14 N4 O2 | Boiling Point | 442.4°Cat760mmHg |
| Molecular Weight | 234.29 | Flash Point | 221.3°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1H-Purine-2,6-dione,1-(2-butenyl)-3,7-dihydro-3,7-dimethyl- (9CI); NSC 74795 |
1-Butyl theobromine Chemical Properties
Product Name: 1-Butyl theobromine
CAS Registry Number: 63906-57-0
Synonyms: 1-Butyl theobromine ; 1-Crotyl theobromine ; NSC 74795 ; Theobromine, 1-(2'-butenyl)-
IUPAC Name: 1-[(E)-but-2-enyl]-3,7-dimethylpurine-2,6-dione
Molecular Weight: 234.25446 [g/mol]
Molecular Formula: C11H14N4O2
XLogP3: 0.8
H-Bond Acceptor: 3
Surface Tension: 48.7 dyne/cm
Density: 1.28 g/cm3
Flash Point: 221.3 °C
Enthalpy of Vaporization: 69.98 kJ/mol
Boiling Point: 442.4 °C at 760 mmHg
Vapour Pressure: 5.04E-08 mmHg at 25°C
Following is the molecular structure of 1-Butyl theobromine (CAS NO.63906-57-0) is:
1-Butyl theobromine Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 230mg/kg (230mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956. | |
| mouse | LD50 | intravenous | 95mg/kg (95mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946. |
| mouse | LD50 | oral | 667mg/kg (667mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956. |
1-Butyl theobromine Safety Profile
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.
1-Butyl theobromine Specification
Descriptors computed from structure, you can know some information about 1-Butyl theobromine (CAS NO.63906-57-0) :
Canonical SMILES: CC=CCN1C(=O)C2=C(N=CN2C)N(C1=O)C
Isomeric SMILES: C/C=C/CN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI: InChI=1S/C11H14N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h4-
5,7H,6H2,1-3H3/b5-4+
InChIKey: NEXDOZRNANHHKQ-SNAWJCMRSA-N
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