CAS No.23031-32-5,TERBUTALINE SULFATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	23031-32-5
Name:	TERBUTALINE SULFATE
Article Data:	3

Formula:	2(C₁₂H₁₉NO₃)^.H₂SO₄
Molecular Weight:	548.655
Synonyms:	Terbutalina [DCIT];Terbutalino [INN-Spanish];1,3-Benzenediol, 5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)- (9CI);5-[1-hydroxy-2-(tert-butylamino)ethyl]benzene-1,3-diol;Bricanyl;Brethine;KWD 2019;Prestwick_598;Terbutalinum [INN-Latin];Benzyl alcohol, alpha-((t-butylamino)methyl)-3,5-dihydroxy-;Brethine (TN);Terbutaline sulfate (JP14/USP);1,3-Benzenediol,5-[2-[(1,1-dimethylethyl)- amino]-1-hydroxyethyl]-,sulfate (2:1) (salt);5-[1-hydroxy-2-(tert-butylamino)ethyl]benzene-1,3-diol; sulfuric acid;Terbutaline Sulphate;Terbutaline hemisulfate salt;Terbutaline Sulphate IP/EP/USP;
EINECS:	245-386-3
Density:	1.1840 (rough estimate)
Melting Point:	246-248°C
Boiling Point:	419.2 °C at 760 mmHg
Flash Point:	165.3 °C
Appearance:	Crystalline Powder
Hazard Symbols:	Xn
Risk Codes:	42/43-63
Safety:	26-36
PSA:	228.42000
LogP:	4.24840

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Standards and Recommendations

IDENTIFICATION: pass A,B,C
ASSAY: 98.0 - 101.0%
ACIDITY: 0.3% max
LOSS ON DRYING: 0.5% max
RESIDUE ON IGNITION: 0.2% max
HEAVY METALS: 20ppm max
ORGANIC IMPURITIES: 0.5% max

Specification

The Terbutaline sulfate , with cas registry number of 23031-32-5, belongs to the categories of Active Pharmaceutical Ingredients; Intermediates & Fine Chemicals; Pharmaceuticals. It has other registry number which is 98225-49-1. This chemical is also called Terbutaline hemisulfate ; 2-tert-Butylamino-1-(3,5-dihydroxyphenyl)ethanol hemisulfate . Its IUPAC name is called 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol; sulfuric acid . And its systematic name is bis{N-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-2-methylpropan-2-aminium} sulfate .

Physical properties of Terbutaline sulfate are: (1) ACD/LogP: 0.48 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): -2.54 ; (4) ACD/LogD (pH 7.4): -1.4 ; (5) ACD/BCF (pH 5.5): 1 ; (6) ACD/BCF (pH 7.4): 1 ; (7) ACD/KOC (pH 5.5): 1 ; (8) ACD/KOC (pH 7.4): 1 ; (9) #H bond acceptors: 4 ; (10) #H bond donors: 4 ; (11) #Freely Rotating Bonds: 7 ; (12) Flash Point: 165.3 °C ; (13) Enthalpy of Vaporization: 70.94 kJ/mol ; (14) Boiling Point: 419.2 °C at 760 mmHg ; (15) Vapour Pressure: 8.92E-08 mmHg at 25°C.

Uses of Terbutaline sulfate : this chemical has been used as a drug. It is a selective beta-2 adrenergic agonist. It is mainly used as a bronchodilator curing bronchial asthma, chronic bronchitis, emphysema and other lung diseases caused by bronchial spasm. In addition, it is also used as a tocolytic to delay premature labour.

When you are using this chemical, please be cautious about it as the following:
As a chemical, Terbutaline sulfate may cause sensitization by inhalation and skin contact and has a possible risk of harm to the unborn child. Wear suitable protective clothing, when use it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After use it, keep container tightly closed. And keep it in a cool, well-ventilated place.

You can still convert the following datas into molecular structure:
(1) SMILES:[O-]S([O-])(=O)=O.Oc1cc(cc(O)c1)C(O)C[NH2+]C(C)(C)C.OC(c1cc(O)cc(O)c1)C[NH2+]C(C)(C)C;
(2) InChI:InChI=1/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4) ;
(3) InChIKey:KFVSLSTULZVNPG-UHFFFAOYAM

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	116mg/kg (116mg/kg)		Kiso to Rinsho. Clinical Report. Vol. 6, Pg. 757, 1972.
dog	LD50	oral	1520mg/kg (1520mg/kg)		Kiso to Rinsho. Clinical Report. Vol. 6, Pg. 757, 1972.
mouse	LD50	intraperitoneal	130mg/kg (130mg/kg)		Drugs in Japan Vol. 6, Pg. 500, 1982.
mouse	LD50	intravenous	36mg/kg (36mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 5, Pg. 106, 1974.
mouse	LD50	oral	205mg/kg (205mg/kg)	AUTONOMIC NERVOUS SYSTEM: SYMPATHOMIMETIC	Acta Pharmacologica et Toxicologica. Vol. 31, Pg. 49, 1972.
mouse	LD50	subcutaneous	260mg/kg (260mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 5, Pg. 106, 1974.
rabbit	LD50	intravenous	110mg/kg (110mg/kg)		Kiso to Rinsho. Clinical Report. Vol. 6, Pg. 757, 1972.
rabbit	LD50	oral	> 8gm/kg (8000mg/kg)		Kiso to Rinsho. Clinical Report. Vol. 6, Pg. 757, 1972.
rat	LD50	intraperitoneal	220mg/kg (220mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 5, Pg. 106, 1974.
rat	LD50	intravenous	69mg/kg (69mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 5, Pg. 106, 1974.
rat	LD50	oral	8700mg/kg (8700mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 5, Pg. 106, 1974.
rat	LD50	subcutaneous	130mg/kg (130mg/kg)		Drugs in Japan Vol. 6, Pg. 500, 1982.
women	TDLo	oral	10mg/kg (10mg/kg)	BEHAVIORAL: TREMOR CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP GASTROINTESTINAL: NAUSEA OR VOMITING	Human Toxicology. Vol. 6, Pg. 525, 1987.
women	TDLo	subcutaneous	50ug/kg (0.05mg/kg)	CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE	New England Journal of Medicine. Vol. 296, Pg. 821, 1977.