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Conditions | Yield |
---|---|
In methanol; ethyl acetate at 5 - 80℃; for 2.5h; Temperature; | 91.8% |
Conditions | Yield |
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In sodium hydroxide at 40℃; pH=13.00; Kinetics; Further Variations:; Temperatures; |
The IUPAC name of Aminophylline is 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine. With the CAS registry number 317-34-0 and EINECS 206-264-5, it is also named as Aminophylline dye free. The product's categories are Miscellaneous Biochemicals; API's. It is white to slightly yellowish powder which is soluble in water, insoluble in ethanol or ether. What's more, it has a slight ammoniacal odor and a bitter taste. Upon exposure to air, it gradually loses ethylenediamine and absorbs carbon dioxide with the liberation of free theophylline. Additionally, it should be stored at the temperature of -20 °C.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.11; (8)ACD/KOC (pH 7.4): 18.01; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 58.44 Å2; (13)Enthalpy of Vaporization: 71.36 kJ/mol; (14)Vapour Pressure: 1.96E-08 mmHg at 25°C; (15)Rotatable Bond Count: 1; (16)Tautomer Count: 10; (17)Exact Mass: 420.198199; (18)MonoIsotopic Mass: 420.198199; (19)Topological Polar Surface Area: 191; (20)Heavy Atom Count: 30; (21)Complexity: 273.
Preparation of Aminophylline: Put Theophylline into the mixer, stiring and cooling. Using compressed air to inject the mixture solution of new distilled ethylenediamine and water. After finishing, stirring for 10 minutes to get the product.
Uses of Aminophylline: Its most common use is in the treatment of bronchial asthma. It also has shown some promise as a bodyfat reducer when used as a topical cream (sometimes referred to as "cutting gel"). What's more, it is a treatment option for anaphylactic shock.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. And it can cause burns. So people should not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:O=C2N(c1ncnc1C(=O)N2C)C.O=C2N(c1ncnc1C(=O)N2C)C.NCCN
2. InChI:InChI=1/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2
3. InChIKey:FQPFAHBPWDRTLU-UHFFFAOYAT
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
child | LDLo | rectal | 221mg/kg/3D (221mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: NAUSEA OR VOMITING | JAMA, Journal of the American Medical Association. Vol. 161, Pg. 693, 1956. |
child | TDLo | rectal | 39mg/kg/8H (39mg/kg) | BEHAVIORAL: COMA GASTROINTESTINAL: NAUSEA OR VOMITING | JAMA, Journal of the American Medical Association. Vol. 161, Pg. 693, 1956. |
dog | LDLo | intravenous | 150mg/kg (150mg/kg) | Biochimica e Terapia Sperimentale. Vol. 29, Pg. 69, 1942. | |
dog | LDLo | oral | 200mg/kg (200mg/kg) | Biochimica e Terapia Sperimentale. Vol. 29, Pg. 69, 1942. | |
dog | LDLo | rectal | 200mg/kg (200mg/kg) | Biochimica e Terapia Sperimentale. Vol. 29, Pg. 69, 1942. | |
guinea pig | LD50 | intraperitoneal | 130mg/kg (130mg/kg) | German Offenlegungsschrift Patent Document. Vol. #2445399, | |
guinea pig | LD50 | intravenous | 143mg/kg (143mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1013, 1979. |
guinea pig | LD50 | oral | 184mg/kg (184mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1013, 1979. |
guinea pig | LD50 | subcutaneous | 222mg/kg (222mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957. | |
human | TDLo | intravenous | 139mg/kg/7D-C (139mg/kg) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) BEHAVIORAL: COMA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | Clinical Chemistry Vol. 24, Pg. 1603, 1978. |
infant | TDLo | oral | 7595mg/kg/5D- (7595mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Pediatrics. Vol. 71, Pg. 615, 1983. |
man | LDLo | intravenous | 1420ug/kg (1.42mg/kg) | CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | JAMA, Journal of the American Medical Association. Vol. 123, Pg. 1115, 1943. |
man | TDLo | oral | 19mg/kg/3D (19mg/kg) | BEHAVIORAL: WITHDRAWAL GASTROINTESTINAL: NAUSEA OR VOMITING | British Journal of Clinical Pharmacology. Vol. 10, Pg. 101, 1980. |
mouse | LD50 | intramuscular | 215mg/kg (215mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 11, Pg. 555, 1980. |
mouse | LD50 | intraperitoneal | 37mg/kg (37mg/kg) | Strahlentherapie. Vol. 127, Pg. 245, 1965. | |
mouse | LD50 | intravenous | 125mg/kg (125mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 29, Pg. 295, 1994. | |
mouse | LD50 | oral | 150mg/kg (150mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Laboratory and Clinical Medicine. Vol. 31, Pg. 1337, 1946. |
mouse | LD50 | subcutaneous | 186mg/kg (186mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 4, Pg. 649, 1954. | |
mouse | LD50 | unreported | 350mg/kg (350mg/kg) | Russian Pharmacology and Toxicology Vol. 48, Pg. 67, 1985. | |
rabbit | LD50 | intravenous | 150mg/kg (150mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Laboratory and Clinical Medicine. Vol. 31, Pg. 1337, 1946. |
rabbit | LDLo | oral | 330mg/kg (330mg/kg) | Therapeutische Monatshefte. Vol. 24, Pg. 613, 1910. | |
rat | LD50 | intramuscular | 167mg/kg (167mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1013, 1979. |
rat | LD50 | intraperitoneal | 129mg/kg (129mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 29, Pg. 295, 1994. | |
rat | LD50 | intravenous | 104mg/kg (104mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 29, Pg. 295, 1994. | |
rat | LD50 | oral | 243mg/kg (243mg/kg) | Bollettino Chimico Farmaceutico. Vol. 110, Pg. 653, 1971. | |
rat | LD50 | subcutaneous | 176mg/kg (176mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957. | |
women | TDLo | oral | 120mg/kg (120mg/kg) | ENDOCRINE: HYPERGLYCEMIA | American Journal of Emergency Medicine. Vol. 3, Pg. 408, 1985. |