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CAS No.: | 69975-86-6 |
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Name: | Doxofylline |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C11H14N4O4 |
Molecular Weight: | 266.257 |
Synonyms: | Theophylline,7-(1,3-dioxolan-2-ylmethyl)- (7CI);2-(7'-Theophyllinemethyl)-1,3-dioxolane;ABC 12/3;ABC 1213;Ansimar;Dioxyfilline;Doxophylline;Maxivent;Ventax;1H-purine-2,6-dione, 7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione;Doxofylline; |
EINECS: | 274-239-6 |
Density: | 1.59 g/cm3 |
Melting Point: | 144-146 °C |
Boiling Point: | 505.2 °C at 760 mmHg |
Flash Point: | 259.3 °C |
Solubility: | soluble in water |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37 |
PSA: | 80.28000 |
LogP: | -1.19340 |
1. Introduction of Doxofylline
The Doxofylline, with the CAS registry number 69975-86-6 and EINECS registry number 274-239-6, has the systematic name of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione. It is a xanthine derivative drug used in the treatment of asthma. The molecular formula of this chemical is C11H14N4O4.
2.The properties of Doxofylline
(1)ACD/LogP: -0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -0.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.89; (8)ACD/KOC (pH 7.4): 9.89; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.9 Å2; (13)Index of Refraction: 1.7; (14)Molar Refractivity: 64.62 cm3; (15)Molar Volume: 167.1 cm3; (16)Polarizability: 25.61×10-24cm3; (17)Surface Tension: 63.3 dyne/cm; (18)Density: 1.59 g/cm3; (19)Flash Point: 259.3 °C; (20)Enthalpy of Vaporization: 77.48 kJ/mol; (21)Boiling Point: 505.2 °C at 760 mmHg; (22)Vapour Pressure: 2.49E-10 mmHg at 25°C.
3. Structure descriptors of Doxofylline
(1)SMILES: O=C2c1n(cnc1N(C(=O)N2C)C)CC3OCCO3
(2)InChI: InChI=1/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
(3)InChIKey: HWXIGFIVGWUZAO-UHFFFAOYAA
4.Safety information of Doxofylline
It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
5.The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 396mg/kg (396mg/kg) | United States Patent Document. Vol. #4187308, | |
mouse | LD50 | intravenous | 216mg/kg (216mg/kg) | Farmaco, Edizione Scientifica. Vol. 36, Pg. 201, 1981. | |
mouse | LD50 | oral | 841mg/kg (841mg/kg) | Farmaco, Edizione Scientifica. Vol. 36, Pg. 201, 1981. | |
rat | LD50 | intraperitoneal | 426mg/kg (426mg/kg) | United States Patent Document. Vol. #4187308, | |
rat | LD50 | intravenous | 315mg/kg (315mg/kg) | United States Patent Document. Vol. #4187308, | |
rat | LD50 | oral | 965mg/kg (965mg/kg) | United States Patent Document. Vol. #4868186, |