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| CAS No.: | 51022-70-9 |
|---|---|
| Name: | Albuterol sulfate |
| Article Data: | 2 |
| Molecular Structure: | |
|
|
|
| Formula: | 2(C13H21NO3).H2O4S |
| Molecular Weight: | 576.709 |
| Synonyms: | .alpha.1-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-.alpha., .alpha.-diol sulfate (2:1) salt;Bronchospray;(+-)-Salbutamol sulfate;Albuterol sulfate (USP);1-(4-Hydroxy-3-hydroxymethylphenyl)-2-(tert-butylamino)ethanol sulfate;Loftan;Epaq;1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, sulfate (2:1) (salt) (9CI);Ventolin HFA;Emican;Salbutamol hemisulfate;Broncho Inhalat;Huma-Salmol;Albuterol sulfate / Salbutamol sulfate; |
| EINECS: | 256-916-8 |
| Melting Point: | 180 °C |
| Boiling Point: | 433.5 °C at 760 mmHg |
| Flash Point: | 159.5 °C |
| Solubility: | soluble in water |
| Appearance: | white crystalline solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 155.70000 |
| LogP: | 2.12490 |
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Specification
The IUPAC name of Albuterol sulfate is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid. With the CAS registry number 51022-70-9, it is also named as Salbutamol sulfate. The product's categories are All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Adrenoceptor, and the other registry number is 36519-31-0. Besides, it is white crystalline solid, which should be stored in tightly sealed containers in a cool, dry place. And you should ensure that the workplaces have good ventilated or exhaust devices. In addition, its molecular formula is 2(C13H21NO3).H2O4S and molecular weight is 576.70.
Physical properties about Albuterol sulfate are: (1)EINECS: 256-916-8; (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)Polar Surface Area: 30.93 Å2; (14)Flash Point: 159.5 °C; (15)Melting Point: 180 °C; (16)Enthalpy of Vaporization: 72.67 kJ/mol; (17)Boiling Point: 433.5 °C at 760 mmHg; (18)Vapour Pressure: 2.78E-08 mmHg at 25 °C.
Uses of Albuterol sulfate: this chemical is non-selective β -adrenergic agonist. And it is more potent at β 2 than β 1 receptors. Moreover, it is used for the treatment of bronchial asthma, asthmatic bronchitis, pulmonary emphysema.
When you are using this chemical, please be cautious about it as the following: it may cause sensitization by skin contact. You should wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)O.OCc1cc(ccc1O)C(O)CNC(C)(C)C.OC(c1ccc(O)c(c1)CO)CNC(C)(C)C
(2)InChI: InChI=1/2C13H21NO3.H2O4S/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h2*4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)
(3)InChIKey: BNPSSFBOAGDEEL-UHFFFAOYAS
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | Acta Pharmacologica et Toxicologica. Vol. 40, Pg. 42, 1977. | |
| mouse | LD50 | intravenous | 48700ug/kg (48.7mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 2, Pg. 128, 1971. |
| mouse | LD50 | oral | 1950mg/kg (1950mg/kg) | Acta Pharmacologica et Toxicologica. Vol. 40, Pg. 42, 1977. | |
| mouse | LD50 | subcutaneous | 737mg/kg (737mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 2, Pg. 128, 1971. |
| rat | LD50 | intraperitoneal | 295mg/kg (295mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 2, Pg. 128, 1971. |
| rat | LD50 | intravenous | 59100ug/kg (59.1mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 2, Pg. 128, 1971. |
| rat | LD50 | oral | > 2500mg/kg (2500mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 2, Pg. 128, 1971. | |
| rat | LD50 | subcutaneous | > 2500mg/kg (2500mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 2, Pg. 128, 1971. |