CAS No.317-34-0,Aminophylline Suppliers

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Basic Information

Molecular Structure:
CAS No.:	317-34-0
Name:	Aminophylline
Article Data:	3

Formula:	2(C₇H₈N₄O₂)^.C₂H₈N₂
Molecular Weight:	420.431
Synonyms:	Theodrox;Teofyllamin;component of Quinamm;Lasodex;Theophylline, compd. with ethylenediamine (2:1);Ammophyllin;Theophyldine;Diophllin;Prestwick_93;Diaphylline;Ethylenediamine, compd. with theophylline (1:2);Theophylline compound with ethylenediamine;Aminophylline (USP);Metaphyllin;Norofilina;Somophyllin O;Peterphyllin;Theophyllamine;Tefamin;1H-Purine-2,6-dione, 3,7-dihydro-1, 3-dimethyl-, compd. with 1,2-ethanediamine (2:1);Phyllocontin;1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine;Cardiofilina;Somophyllin;Cidophylline;Stenovasan;Dura-Tab S.M. Aminophylline;1,3-dimethyl-7H-purine-2,6-dione;Inophylline;Cardophylin;Theophyline ethylenediamine;Aminophyllin;Carena;Genophyllin;Syntophyllin;Theophyllin ethylenediamine;Ethophylline;Variaphylline;Vasofilina;Lixaminol;Theophylline ethylenediamine;Aminocardol;Neophyiline;Aminodur;Theolamine;Theolone;Linampheta;Theophylline ethylenediamine (TN);Aminofilina;Somophyllin (TN);Carine;Cardiomin;Phylcardin;Miofilin;1H-Purine-2,6-dione,3,7-dihydro-1,3- dimethyl-,compounds,compd. with 1,2-ethanediamine (2:1);Phyllindon;Grifomin;Minaphil;Euphyllin;Theophyllaminum;Aminophylline Anhydrous;Aminophlline Anhudrous;Rectalad-aminophylline;
EINECS:	206-264-5
Melting Point:	269-270 °C
Boiling Point:	454.1 °C at 760 mmHg
Flash Point:	228.4 °C
Solubility:	Soluble in water, insoluble in ethanol or ether
Appearance:	white to slightly yellowish powder
Hazard Symbols:	Xn, C
Risk Codes:	22-42/43-34-36/37/38-20/21/22
Safety:	45-36/37/39-26-23-36
Transport Information:	UN 2811 6.1/PG 3
PSA:	197.40000
LogP:	-1.77500

Synthetic route

: 58-55-9
theophylline

: 107-15-3
ethylenediamine

: 317-34-0
theophylline ethylenediamine

Conditions

Conditions	Yield
In methanol; ethyl acetate at 5 - 80℃; for 2.5h; Temperature;	91.8%

: 521-24-4
sodium 1,2-naphthoquinone-4-sulfonate

: 317-34-0
theophylline ethylenediamine

: 2C7H8N4O2*C22H20N2O4

Conditions

Conditions	Yield
In sodium hydroxide at 40℃; pH=13.00; Kinetics; Further Variations:; Temperatures;

Raw Materials

107-15-3

58-55-9

Downstream Products

107-15-3

58-55-9

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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.

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