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CAS No.: | 41078-02-8 |
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Name: | ENPROFYLLINE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C8H10N4O2 |
Molecular Weight: | 194.193 |
Synonyms: | 1H-Purine-2,6-dione,3,7-dihydro-3-propyl- (9CI);3-Propylxanthine;D 4028;Enprofylline; |
EINECS: | 255-201-8 |
Density: | 1.367 g/cm3 |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22 |
Safety: | 36 |
PSA: | 83.54000 |
LogP: | -0.17710 |
The 1H-Purine-2,6-dione,3,9-dihydro-3-propyl- is an organic compound with the formula C8H10N4O2. The IUPAC name of this chemical is 3-propyl-7H-purine-2,6-dione. With the CAS registry number 41078-02-8, it is also named as 3,7-Dihydro-3-propyl-1H-purine-2,6-dione. The product's classification codes are Analgesics; Analgesics, Non-Narcotic; Anti-Inflammatory Agents; Anti-asthmatic agents; Anti-inflammatory agents, non-steroidal; Antirheumatic Agents; Autonomic Agents; Bronchodilator; Bronchodilator agents; Drug / Therapeutic Agent; Peripheral Nervous System Agents; Respiratory System Agents; Sensory System Agents. Besides, it should be stored in a closed cool and dry place. It is the xanthine derivatives which is used as a potent inhibitor of phosphodiesterase.
Physical properties about 1H-Purine-2,6-dione,3,9-dihydro-3-propyl- are: (1)ACD/LogP: 0.27; (2)ACD/LogD (pH 5.5): 0.27; (3)ACD/LogD (pH 7.4): 0.27; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 33.56; (7)ACD/KOC (pH 7.4): 33.44; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 58.44 Å2; (12)Index of Refraction: 1.583; (13)Molar Refractivity: 47.47 cm3; (14)Molar Volume: 141.9 cm3; (15)Polarizability: 18.82×10-24cm3; (16)Surface Tension: 59.6 dyne/cm; (17)Density: 1.367 g/cm3.
Preparation: this chemical can be prepared by N-(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydro-pyrimidin-5-yl)-formamide. This reaction will need reagent 2 N aq. NaOH. The reaction time is 90 min by heating. The yield is about 85%.
Uses of 1H-Purine-2,6-dione,3,9-dihydro-3-propyl-: it can be used to produce 7-butyl-3-propyl-3,7-dihydro-purine-2,6-dione at ambient temperature. It will need reagent K2CO3 and solvent dimethylformamide with reaction time of 1 hour. The yield is about 83%.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncnc1C(=O)N2)CCC
(2)InChI: InChI=1/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
(3)InChIKey: SIQPXVQCUCHWDI-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
(5)Std. InChIKey: SIQPXVQCUCHWDI-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 157mg/kg (157mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Acta Pharmacologica et Toxicologica. Vol. 49, Pg. 313, 1981. |
mouse | LD50 | oral | 254mg/kg (254mg/kg) | Pharmacological Research Communications. Vol. 22(Suppl, | |
rat | LD50 | oral | 481mg/kg (481mg/kg) | Pharmacological Research Communications. Vol. 22(Suppl, |