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18559-94-9

Basic Information
CAS No.: 18559-94-9
Name: 1,3-Benzenedimethanol, a1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-
Molecular Structure:
Molecular Structure of 18559-94-9 (1,3-Benzenedimethanol, a1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-)
Formula: C13H21NO3
Molecular Weight: 239.31
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: IrritantXi
Risk Codes: 22
Safety: 36
Transport Information:
PSA: 72.72000
LogP: 1.69690
Downstream Products
24085-03-8
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    1,3-Benzenedimethanol, a1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-

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  • 1,3-Benzenedimethanol, a1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-

  • Casno:

    18559-94-9

    1,3-Benzenedimethanol, a1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-

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  • salbutamol free base

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    18559-94-9

    salbutamol free base

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  • Albuterol (200 mg)

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    18559-94-9

    Albuterol (200 mg)

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  • salbutamol for bronchial spasm

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    18559-94-9

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  • Salbutamol

  • Casno:

    18559-94-9

    Salbutamol

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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.