CAS No.18559-94-9,Salbutamol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	18559-94-9
Name:	Salbutamol
Article Data:	24

Formula:	C₁₃H₂₁NO₃
Molecular Weight:	239.315
Synonyms:	Albuterol;alpha-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha-diol;
EINECS:	242-424-0
Density:	1.152 g/cm³
Melting Point:	151 °C
Boiling Point:	433.5 °C at 760 mmHg
Flash Point:	159.5 °C
Solubility:	17.95g/L(25 oC)
Appearance:	solid
Hazard Symbols:	Xi
Risk Codes:	22
Safety:	36
PSA:	72.72000
LogP:	1.69690

Raw Materials

75-64-9

24085-03-8

115787-50-3

89-55-4

90-02-8

115787-51-4

64092-10-0

Downstream Products

24085-03-8

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Specification

The IUPAC name of Salbutamol is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol. With the CAS registry number 18559-94-9, it is also named as 1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-. The product's category is Steroids & Hormones - 13C & 2H, and the other registry number is 35763-26-9. Besides, it is white crystalline powder, which is stable, but incompatible with strong oxidizing agents. It is harmful if swallowed. You should wear suitable protective clothing. In addition, its molecular formula is C₁₃H₂₁NO₃ and molecular weight is 239.31.

The other characteristics of this product can be summarized as: (1)EINECS: 242-424-0; (2)ACD/LogP: 0.02; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -3.01; (5)ACD/LogD (pH 7.4): -1.87; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 4; (11)#H bond donors: 4; (12)#Freely Rotating Bonds: 8; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 67.76 cm³; (15)Molar Volume: 207.6 cm³; (16)Surface Tension: 49.2 dyne/cm; (17)Density: 1.152 g/cm³; (18)Flash Point: 159.5 °C; (19)Melting Point: 151 °C; (20)Water Solubility: 1.43E+04 mg/L; (21)Enthalpy of Vaporization: 72.67 kJ/mol; (22)Boiling Point: 433.5 °C at 760 mmHg; (23)Vapour Pressure: 2.78E-08 mmHg at 25 °C.

Preparation of Salbutamol: this chemical can be prepared by the reaction as follow.

Uses of Salbutamol: this chemical is a short-acting β2-adrenergic receptor agonist used for the relief of bronchospasm in conditions such as asthma and chronic obstructive pulmonary disease. Similarly, it can react with Propan-2-one to get 2-tert-Butylamino-1-(2,2-dimethyl-4H-benzo[1,3]dioxin-6-yl)-ethanol.

This reaction needs BF₃*OEt₂ at temperature of 0 °C for 1 hour. The yield is 96 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C
(2)InChI: InChI=1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
(3)InChIKey: NDAUXUAQIAJITI-UHFFFAOYAW

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	oral	600ug/kg (0.6mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING	Human & Experimental Toxicology. Vol. 12, Pg. 397, 1993.
child	TDLo	oral	1700ug/kg (1.7mg/kg)	CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP GASTROINTESTINAL: NAUSEA OR VOMITING	American Journal of Emergency Medicine. Vol. 12, Pg. 64, 1994.
child	TDLo	oral	1850ug/kg (1.85mg/kg)	BEHAVIORAL: TREMOR CARDIAC: CHANGE IN RATE BEHAVIORAL: EXCITEMENT	British Medical Journal. Vol. 282, Pg. 1932, 1981.
human	TDLo	intravenous	6ug/kg (0.006mg/kg)	CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) CARDIAC: CHANGE IN RATE VASCULAR: CHANGE IN PLASMA OR BLOOD VALUME	British Medical Journal. Vol. 1, Pg. 365, 1976.
man	TCLo	inhalation	36ug/kg/6H (0.036mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: IRRITABILITY	British Medical Journal. Vol. 292, Pg. 1430, 1986.
man	TDLo	oral	5714ug/kg (5.714mg/kg)	BEHAVIORAL: TREMOR CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP	Annals of Emergency Medicine. Vol. 22, Pg. 1474, 1993.
mouse	LD50	intraperitoneal	167mg/kg (167mg/kg)		Veterinary and Human Toxicology. Vol. 39, Pg. 214, 1997.
mouse	LD50	intravenous	48700ug/kg (48.7mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 193, 1973.
mouse	LD50	oral	2707mg/kg (2707mg/kg)	AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE WEAKNESS	Toksikologicheskii Vestnik. Vol. (5), Pg. 41, 1994.
mouse	LD50	subcutaneous	737mg/kg (737mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 193, 1973.
rat	LD50	intraperitoneal	295mg/kg (295mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 193, 1973.
rat	LD50	intravenous	57100ug/kg (57.1mg/kg)		United States Patent Document. Vol. #4026897,
rat	LD50	oral	660mg/kg (660mg/kg)		United States Patent Document. Vol. #4026897,
rat	LD50	subcutaneous	> 2500mg/kg (2500mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 193, 1973.
women	TDLo	oral	1600ug/kg (1.6mg/kg)	BEHAVIORAL: TREMOR	Human & Experimental Toxicology. Vol. 12, Pg. 397, 1993.
women	TDLo	oral	2240ug/kg (2.24mg/kg)	BEHAVIORAL: TREMOR CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP	Annals of Emergency Medicine. Vol. 22, Pg. 1474, 1993.