CAS No.58-55-9,Theophylline Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	58-55-9
Name:	Theophylline
Article Data:	105
Cas Database

Formula:	C₇H₈N₄O₂
Molecular Weight:	180.166
Synonyms:	1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl- (9CI);Theophylline (8CI);1,3-Dimethylxanthine;Accurbron;Aerobin;Aerolate;Afonilm;Apnecut;Armophylline;Asmax;Austyn;Bilordyl;Brochoretard;Bronkodyl;Cetraphylline;Chronophyllin;Diffumal;Duraphyl;Egifilin;Elixophyllin;Etheophyl;Euphylong;LaBID;Lanophyllin;Nuelin;Optiphyllin;Parkophyllin;Physpan;Pro-Vent;PulmiDur;Pulmo-Timelets;Quibron T/SR;Respbid;Respicur;Solosin;SomophyllinCRT;Somophyllin T;Spophyllin retard;Sustaire;Talotren;Telb-DS;Telbans;Telbans Dry Syrup;Teonova;Theo 24;Theo-Dur;Theo-Sav;Theobid;Theobid Duracap;Theoclear;Theodel;Theodrip;Theodur Dry Syrup;Theograd;Theolair;Theona P;Theopek;Theoplus;Theostat;Theotard;Theovent;Throphylline;Unicontin CR;Unilong;Uniphyl;Uniphyllin;Xanthium;Zydus;1H-Purine-2,6-dione,3,9-dihydro-1,3-dimethyl-;
EINECS:	200-385-7
Density:	1.466 g/cm³
Melting Point:	271-273 °C
Boiling Point:	454.091 °C at 760 mmHg
Flash Point:	228.426 °C
Solubility:	8.3 g/L (20 °C) in water
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xn, T, F, Xi
Risk Codes:	22-39/23/24/25-23/24/25-11-36/37/38
Safety:	7-16-36/37-45-36-26
Transport Information:	UN 2811 6.1/PG 3
PSA:	72.68000
LogP:	-1.03970

Synthetic route

: 7597-60-6
1,3-dimethyl-4-amino-5-(formylamino)uracil

: 58-55-9
theophylline

Conditions

Conditions	Yield
With triethylamine; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In water at 75℃; under 4500.45 Torr; for 0.916667h; Pressure; Temperature; Autoclave;	97.7%
With sodium hydroxide; sodium chloride
With sodium hydroxide
at 250 - 260℃;
With sulfuric acid at 90℃; pH=5; pH-value; Temperature; Reagent/catalyst;

: 107-31-3
Methyl formate

: 57533-87-6
1,3-Dimethylxanthine potassium salt

A: 58-55-9
theophylline

B: 58-08-2
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions

Conditions	Yield
In methanol	A 97.5% B n/a

...Expand

: 81281-58-5
7-amino-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

: 58-55-9
theophylline

Conditions

Conditions	Yield
With hydrogenchloride; sodium nitrite In water at 5℃; for 1h;	95%

: 7-(2,4-dimethoxybenzyl)-1,3-dimethyl-3,7-dihydropurine-2,6-dione

: 58-55-9
theophylline

Conditions

Conditions	Yield
With trifluoroacetic acid In dichloromethane at 20℃;	87%

: 226386-40-9
(1,3-Dimethyl-2,6(1H,3H)-dioxopurin-7-yl)(phenyl)methyl acetate

: 58-55-9
theophylline

Conditions

Conditions	Yield
With hydrogenchloride In methanol Ambient temperature;	78%

: 124093-03-4
1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-9H-purine-9-carbonitrile

: 58-55-9
theophylline

Conditions

Conditions	Yield
In water for 1h; Reflux;	77%

: 624734-82-3
N-(1,3-dimethyl-6-nitro-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-formamide

: 58-55-9
theophylline

Conditions

Conditions	Yield
With iron; acetic acid for 0.5h; Heating;	75%

: 64210-71-5
2,2-dimethyl-propionic acid 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl ester

: 58-55-9
theophylline

Conditions

Conditions	Yield
	68%

: 80035-38-7, 80035-40-1, 80035-42-3
7-(2-acetamido-4,6-di-O-acetyl-2,3-dideoxy-D-threo-hex-2-enopyranosyl)theophylline

A: 58-55-9
theophylline

B: 70800-68-9
7-(methyl 2-acetamido-6-O-acetyl-2,3,4-trideoxy-α-D-threo-hex-2-enopyranosid-4-yl)theophylline

C: 70675-25-1
7-(methyl 2-acetamido-6-O-acetyl-2,3,4-trideoxy-β-D-erythro-hex-2-enopyranosid-4-yl)theophylline

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In methanol for 0.25h; Heating;	A n/a B 54% C 12%

...Expand

: 64-18-6
formic acid

: 5440-00-6
4,5-Diamino-1,3-dimethyluracil

: 58-55-9
theophylline

Conditions

Conditions	Yield
at 110 - 300℃; for 2.33333h;	51%
With hydrogenchloride; sodium hydroxide at 90℃; Yield given;

Raw Materials

Downstream Products

577-66-2

85-18-7

603-00-9

74-89-5

56408-70-9

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History

Around 1888,Theophylline was first extracted from tea leaves by the German biologist Albrecht Kossel.
In 1888,Theophylline was first identified chemically.
At later,Theophylline was synthesized by another German scientist Wilhelm Traube.
In the 1950s,Theophylline was first used in asthma treatment as a drug.
In 2008, theophylline was used in anosmia treatment

Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Specification

1. Introduction of Theophylline

The IUPAC name of Theophylline is 1,3-dimethyl-7H-purine-2,6-dione. With the CAS registry number 58-55-9 and EINECS 200-385-7, it is also named as 1,3-Dimethylxanthine. The product's categories are Alkaloids; Alkaloids (Others); Biochemistry; Alkaloids Forensic and Veterinary Standards; Chemical Structure; Drugs of Abuse; Drugs & Metabolites; Neat Compounds Drugs of Abuse; API's. It is white to light yellow crystal powder which is soluble in water (1:120), ethanol (1:18), chloroform (1:86), hydrogen oxidation lye, ammonia, dilute hydrochloric acid and dilute nitric acid, slightly soluble in ether at room temperature. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

2. Properties of Theophylline

The other characteristics of this product can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 23.175; (5)ACD/KOC (pH 7.4): 21.837; (6)#H bond acceptors: 6; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 69.3 Å²; (10)Index of Refraction: 1.62; (11)Molar Refractivity: 43.15 cm³; (12)Molar Volume: 122.913 cm³; (13)Polarizability: 17.106×10^-24 cm³; (14)Surface Tension: 67.638 dyne/cm; (15)Enthalpy of Vaporization: 71.361 kJ/mol; (16)Vapour Pressure: 0 mmHg at 25°C; (17)Tautomer Count: 4; (18)Exact Mass: 180.064726; (19)MonoIsotopic Mass: 180.064726; (20)Topological Polar Surface Area: 69.3; (21)Heavy Atom Count: 13; (22)Complexity: 267.

3. Structure Descriptors of Theophylline

You could convert the following datas into the molecular structure:
1). SMILES:Cn1c2c(c(=O)n(c1=O)C)[nH]cn2
2). InChI:InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
3). InChIKey:ZFXYFBGIUFBOJW-UHFFFAOYAT

4. Toxicity of Theophylline

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	intramuscular	50mg/kg (50mg/kg)	BEHAVIORAL: EXCITEMENT CARDIAC: CHANGE IN RATE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Journal of Pediatrics. Vol. 90, Pg. 827, 1977.
child	TDLo	oral	10mg/kg (10mg/kg)	BEHAVIORAL: HEADACHE CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP GASTROINTESTINAL: NAUSEA OR VOMITING	Southern Medical Journal. Vol. 78, Pg. 1000, 1985.
guinea pig	LD50	oral	183mg/kg (183mg/kg)		United States Patent Document. Vol. #4089959,
guinea pig	LDLo	subcutaneous	170mg/kg (170mg/kg)		"Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 168, 1959.
human	TDLo	intravenous	10mg/kg/D (10mg/kg)	BEHAVIORAL: TREMOR CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) GASTROINTESTINAL: NAUSEA OR VOMITING	JAMA, Journal of the American Medical Association. Vol. 235, Pg. 1983, 1976.
human	TDLo	oral	5mg/kg (5mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: NAUSEA OR VOMITING	"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 92, 1969.
human	TDLo	rectal	6mg/kg (6mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: NAUSEA OR VOMITING	"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 92, 1969.
human	TDLo	subcutaneous	3500ug/kg (3.5mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: NAUSEA OR VOMITING	"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 92, 1969.
infant	TDLo	oral	348mg/kg/4D-I (348mg/kg)	BEHAVIORAL: ANOREXIA (HUMAN BEHAVIORAL: IRRITABILITY LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Pediatric Pharmacology. Vol. 5, Pg. 209, 1985.
man	LDLo	intravenous	3429ug/kg (3.429mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	JAMA, Journal of the American Medical Association. Vol. 136, Pg. 397, 1948.
man	LDLo	parenteral	12mg/kg (12mg/kg)		Deutsches Archiv fuer Klinische Medizin. Vol. 80, Pg. 510, 1904.
man	TDLo	oral	66mg/kg (66mg/kg)	CARDIAC: CHANGE IN RATE VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION GASTROINTESTINAL: NAUSEA OR VOMITING	American Journal of Emergency Medicine. Vol. 11, Pg. 609, 1993.
man	TDLo	oral	66mg/kg (66mg/kg)	BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) GASTROINTESTINAL: CONTRACTION (ISOLATED TISSUE) GASTROINTESTINAL: NAUSEA OR VOMITING	Medical Journal of Australia. Vol. 156, Pg. 512, 1992.
man	TDLo	oral	86mg/kg (86mg/kg)	CARDIAC: CHANGE IN RATE VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Annals of Emergency Medicine. Vol. 20, Pg. 1143, 1991.
man	TDLo	oral	129mg/kg (129mg/kg)	ENDOCRINE: HYPERGLYCEMIA	Annals of Internal Medicine. Vol. 104, Pg. 284, 1986.
mouse	LD50	intramuscular	271mg/kg (271mg/kg)		Drugs in Japan Vol. 6, Pg. 34, 1982.
mouse	LD50	intraperitoneal	70mg/kg (70mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	British Journal of Pharmacology. Vol. 73, Pg. 887, 1981.
mouse	LD50	intravenous	136mg/kg (136mg/kg)		Pharmaceutica Acta Helvetiae. Vol. 48, Pg. 133, 1973.
mouse	LD50	oral	235mg/kg (235mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 45, Pg. 569, 1995.
mouse	LD50	rectal	166mg/kg (166mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Pediatric Research. Vol. 11, Pg. 783, 1977.
mouse	LD50	subcutaneous	138mg/kg (138mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 3, Pg. 328, 1953.
mouse	LD50	unreported	400mg/kg (400mg/kg)		United States Patent Document. Vol. #4767763,
rabbit	LD50	intravenous	150mg/kg (150mg/kg)		Drugs in Japan Vol. 6, Pg. 34, 1982.
rabbit	LD50	oral	350mg/kg (350mg/kg)		"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 865, 1986.
rat	LD50	intraperitoneal	150mg/kg (150mg/kg)		United States Patent Document. Vol. #4120947,
rat	LD50	oral	225mg/kg (225mg/kg)		United States Patent Document. Vol. #4089959,
rat	LD50	unreported	300mg/kg (300mg/kg)		United States Patent Document. Vol. #4767763,
rat	LDLo	intravenous	240mg/kg (240mg/kg)		"Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973Vol. -, Pg. 259, 1973.
rat	LDLo	subcutaneous	325mg/kg (325mg/kg)		European Patent Application. Vol. #0134762,
women	LDLo	oral	130mg/kg (130mg/kg)		Annals of Internal Medicine. Vol. 101, Pg. 457, 1984.
women	TDLo	intravenous	120mg/kg/3D-C (120mg/kg)	CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE	Drug Intelligence and Clinical Pharmacy. Vol. 16, Pg. 877, 1982.
women	TDLo	oral	5mg/kg (5mg/kg)	BEHAVIORAL: COMA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) GASTROINTESTINAL: NAUSEA OR VOMITING	British Medical Journal. Vol. 288, Pg. 1497, 1984.
women	TDLo	oral	108mg/kg (108mg/kg)	ENDOCRINE: HYPERGLYCEMIA	American Journal of Emergency Medicine. Vol. 3, Pg. 408, 1985.
women	TDLo	oral	281mg/kg/4W (281mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	British Medical Journal. Vol. 281, Pg. 1322, 1980.
women	TDLo	oral	388mg/kg (388mg/kg)	BEHAVIORAL: COMA CARDIAC: CHANGE IN RATE	Annals of Emergency Medicine. Vol. 20, Pg. 1135, 1991.

5. Safety Information of Theophylline

When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so people should keep it away from sources of ignition. What's more, it is not only toxic by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. And it has danger of very serious irreversible effects. 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 and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

6. Preparation and Use of Theophylline

Preparation of Theophylline: It can be obtained by starting from dimethylurea and ethyl 2-cyanoacetate.

Uses of Theophylline: It has main actions, such as relaxing bronchial smooth muscle, increasing blood pressure and renal blood flow, increasing heart muscle contractility and efficiency; as a positive inotropic, increasing heart rate: positive chronotropic, some anti-inflammatory effects, central nervous system stimulatory effect mainly on the medullary respiratory center. It also can react with bromoethane to get 7-ethyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione. This reaction needs reagent 10percent aq. NaOH, catalytic agent bromure de tetra-n-butylammonium and solvent CH₂Cl₂ at temperature of 40 °C. The reaction time is 24 hours. The yield is 96%.