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| CAS No.: | 18559-94-9 |
|---|---|
| Name: | Salbutamol |
| Molecular Structure: | |
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| 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
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| Risk Codes: | 22 |
| Safety: | 36 |
| PSA: | 72.72000 |
| LogP: | 1.69690 |
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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.
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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.
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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. |