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Cas Database |
| Name |
1-Propyl theobromine |
EINECS | N/A |
| CAS No. | 63906-63-8 | Density | 1.34g/cm3 |
| PSA | 61.82000 | LogP | -0.15630 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C10H14 N4 O2 | Boiling Point | 427°Cat760mmHg |
| Molecular Weight | 222.28 | Flash Point | 212°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous route. Human systemic effects by ingestion: change in motor activity, sweating, nausea. When heated to decomposition it emits toxic fumes of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1-Propyl-3,7-dimethylxanthine;3,7-Dimethyl-1-propylxanthine; NSC 74791 |
Article Data | 7 |
1-Propyl theobromine Chemical Properties
Product Name: 1-Propyl theobromine (CAS NO.63906-63-8)
Molecular Formula: C10H14N4O2
Molecular Weight: 222.28g/mol
Mol File: 63906-63-8.mol
Boiling point: 427 °C at 760 mmHg
Flash Point: 212 °C
Density: 1.34 g/cm3
Surface Tension: 50.5 dyne/cm
Enthalpy of Vaporization: 68.19 kJ/mol
Vapour Pressure: 1.7E-07 mmHg at 25°C
XLogP3-AA: 0.8
H-Bond Donor: 0
H-Bond Acceptor: 3
Structure Descriptors of 1-Propyl theobromine (CAS NO.63906-63-8):
IUPAC Name: 3,7-dimethyl-1-propylpurine-2,6-dione
Canonical SMILES: CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI: InChI=1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h6H,4-5H2,1-3H3
InChIKey: XJKSERUTELYNMR-UHFFFAOYSA-N
1-Propyl theobromine Toxicity Data With Reference
| 1. | dni-hmn:oth 4 mmol/L | BIOJAU Biophysical Journal. 35 (1981),665. | ||
| 2. | dns-hmn:oth 1 mmol/L | BIOJAU Biophysical Journal. 35 (1981),665. | ||
| 3. | orl-hmn TDLo:26 mg/kg:CNS,GIT,SKN | JPETAB Journal of Pharmacology and Experimental Therapeutics. 86 (1946),113. | ||
| 4. | ivn-mus LD50:126 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 86 (1946),113. |
1-Propyl theobromine Safety Profile
Poison by intravenous route. Human systemic effects by ingestion: change in motor activity, sweating, nausea. When heated to decomposition it emits toxic fumes of NOx.
1-Propyl theobromine Specification
1-Propyl theobromine , its CAS NO. is 63906-63-8, the synonyms are 1-n-Propyl-3,7-dimethylxanthine ; 4-26-00-02347 (Beilstein Handbook Reference) ; BRN 0023217 ; Theobromine, 1-propyl- .
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