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| Name |
7-(2-((3-Pyridylmethyl)amino)ethyl)theophylline nicotinate |
EINECS | N/A |
| CAS No. | 10058-07-8 | Density | g/cm3 |
| PSA | 136.93000 | LogP | 0.78920 |
| Solubility | N/A | Melting Point |
159-160° |
| Formula | C21H23N7O4 | Boiling Point | 575.6°Cat760mmHg |
| Molecular Weight | 437.458 | Flash Point | 301.9°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Moderately toxic by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
nicotinic acid, compound with 3,7-dihydro-1,3-dimethyl-7-[2-[(3-pyridylmethyl)amino]ethyl]-1H-purine-2,6-dione (1:1) |
7-(2-((3-Pyridylmethyl)amino)ethyl)theophylline nicotinate Chemical Properties
IUPAC Name: 1,3-Dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione; pyridine-3-carboxylic acid
Synonyms of 7-(2-((3-Pyridylmethyl)amino)ethyl)theophylline nicotinate (CAS NO.10058-07-8): 7-(2-(Piridil)-metilammino-etil)-teofillino nicotinato ; 7-(beta-3'-Picolylaminoaethyl)theophyllin-nicotinat ; Nicotinic acid, compound with 3,7-dihydro-1,3-dimethyl-7-(2-((3-pyridylmethyl)amino)ethyl)-1H-purine-2,6-dione (1:1) ; Theophylline, 7-(2-((3-pyridylmethyl)amino)ethyl)-, nicotinate
CAS NO: 10058-07-8
Molecular Formula: C21H23N7O4
Molecular Weight: 437.4518
Molecular Structure: .png)
EINECS: 233-185-3
H bond acceptors: 8
H bond donors: 1
Freely Rotating Bonds: 5
Polar Surface Area: 74.57 Å2
Flash Point: 301.9 °C
Enthalpy of Vaporization: 86.21 kJ/mol
Boiling Point: 575.6 °C at 760 mmHg
Vapour Pressure: 3E-13 mmHg at 25°C
InChI: InChI=1/C15H18N6O2.C6H5NO2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11;8-6(9)5-2-1-3-7-4-5/h3-5,8,10,17H,6-7,9H2,1-2H3;1-4H,(H,8,9) Copy
InChIKey: DOWFKBHYDXGGML-UHFFFAOYAC
Std. InChI: InChI=1S/C15H18N6O2.C6H5NO2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11;8-6(9)5-2-1-3-7-4-5/h3-5,8,10,17H,6-7,9H2,1-2H3;1-4H,(H,8,9) Copy
Std. InChIKey: DOWFKBHYDXGGML-UHFFFAOYSA-N
7-(2-((3-Pyridylmethyl)amino)ethyl)theophylline nicotinate Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 470mg/kg (470mg/kg) | Pharmaceutica Acta Helvetiae. Vol. 48, Pg. 133, 1973. | |
| mouse | LD50 | oral | 2530mg/kg (2530mg/kg) | Pharmaceutica Acta Helvetiae. Vol. 48, Pg. 133, 1973. | |
| rat | LD50 | oral | 3700mg/kg (3700mg/kg) | Gazzetta Medica Italiana. Vol. 132, Pg. 36, 1973. | |
| rat | LD50 | subcutaneous | 2300mg/kg (2300mg/kg) | Gazzetta Medica Italiana. Vol. 132, Pg. 36, 1973. |
7-(2-((3-Pyridylmethyl)amino)ethyl)theophylline nicotinate Safety Profile
Moderately toxic by ingestion, subcutaneous, and intravenous routes. When 7-(2-((3-Pyridylmethyl)amino)ethyl)theophylline nicotinate (CAS NO.10058-07-8) is heated to decomposition ,it emits toxic fumes of NOx.
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