CAS No.34391-04-3,Salbutamol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	34391-04-3
Name:	Salbutamol
Article Data:	11

Formula:	C₁₃H₂₁NO₃
Molecular Weight:	239.315
Synonyms:	(R)-Salbutamol;Levosalbutamol;1,3-Benzenedimethanol,a1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-,(R)-;m-Xylene-a,a'-diol, a1-[(tert-butylamino)methyl]-4-hydroxy-,(R)-(-)- (8CI);(-)-Albuterol;(R)-(-)-Salbutamol;(R)-Albuterol;(-)-Salbutamol;(R)-alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol;
EINECS:	242-424-0
Density:	1.153 g/cm³
Boiling Point:	433.478 °C at 760 mmHg
Flash Point:	159.519 °C
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36
PSA:	72.72000
LogP:	1.69690

Synthetic route

: 238762-31-7
(-)-(R)-2-(tert-butylamino)-1-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-ethanol

: 34391-04-3
Levalbuterol

Conditions

Conditions	Yield
With sulfuric acid In methanol at 21℃;	99%

: 348135-26-2
(R)-α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol D-dibenzoyltartrate

: 34391-04-3
Levalbuterol

Conditions

Conditions	Yield
With hydrogenchloride In methanol; ethyl acetate at -2 - 2℃; for 1.25h; Product distribution / selectivity;	92.5%

: 67-56-1
methanol

: 348135-26-2
(R)-α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol D-dibenzoyltartrate

A: 870076-72-5
N-(tert-butyl)-2-methoxy-2-(4-hydroxy-3-(hydroxymethyl)phen-1-yl)-ethanamine

B: 18910-70-8
SLB-OMe prim

C: 34391-04-3
Levalbuterol

Conditions

Conditions	Yield
With hydrogenchloride In ethyl acetate at -2 - 2℃; for 1.25 - 2h; Product distribution / selectivity;	A n/a B n/a C 92.3%

...Expand

: salbutamol ketone

A: 34391-04-3
Levalbuterol

B: (+)-Albuterol

Conditions

Conditions	Yield
With hydrogen; triethylamine; (2R,4R)-4-(dicyclohexylphosphino)-2-(diphenylphosphino-methyl)-N-methyl-aminocarbonyl-pyrrolidine In methanol; toluene at 50℃; under 15001.5 Torr; for 23h; Product distribution / selectivity;	A 90% B n/a

: (R)-1-[4-acetoxy-3-acetoxymethylphenyl]-2-bromoethanol

: 75-64-9
tert-butylamine

: 34391-04-3
Levalbuterol

Conditions

Conditions	Yield
at 100℃; for 8h; Temperature;	88%

: 5-{2-[(E)-tert-Butylimino]-acetyl}-2-hydroxy-benzoic acid methyl ester

A: 34391-04-3
Levalbuterol

B: (+)-Albuterol

Conditions

Conditions	Yield
With dimethylsulfide borane complex; chiral oxazaborolidine derivative In toluene Product distribution; 1.) 3 h, 0 deg C, 2.) 5 h, reflux; other catalysts, solvents, temperatures and amount of catalyst;
With dimethylsulfide borane complex; chiral oxazaborolidine derivative In toluene 1.) 3 h, 0 deg C, 2.) 5 h, reflux; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

: 99-93-4
4-Hydroxyacetophenone

: 34391-04-3
Levalbuterol

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: dimethyl amine / water / 8 h / 40 °C 1.2: 4 h / 110 °C 2.1: bromine / chloroform; water / 12 h / -5 °C 3.1: water; borane pyridine / toluene / 12 h / 25 °C / Inert atmosphere 4.1: 8 h / 100 °C View Scheme

: 24085-06-1
4'-acetoxy-3'-(acetoxymethyl)acetophenone

: 34391-04-3
Levalbuterol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: bromine / chloroform; water / 12 h / -5 °C 2: water; borane pyridine / toluene / 12 h / 25 °C / Inert atmosphere 3: 8 h / 100 °C View Scheme

: 18559-94-9
Salbutamol

: 34391-04-3
Levalbuterol

Conditions

Conditions	Yield
With (+)-O,O'-di-p-toluoyl-D-tartaric acid Resolution of racemate;	n/a

: 18559-94-9
Salbutamol

A: 34391-04-3
Levalbuterol

B: (+)-Albuterol

Conditions

Conditions	Yield
With β‑cyclodextrin sulfonic acid In aq. phosphate buffer at 25℃; pH=3; pH-value; Reagent/catalyst; Resolution of racemate;
With capillary electrochromatography open-tubular column coated with 1-allylimidazolium-β-cyclodextrin In aq. acetate buffer at 20℃; pH=8; pH-value; Resolution of racemate;

Raw Materials

67-56-1

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Specification

The Salbutamol, with the CAS registry number 34391-04-3, is also known as (R)-alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol. This chemical's molecular formula is C₁₃H₂₁NO₃ and molecular weight is 239.31. What's more, its systematic name is 2-(Hydroxymethyl)-4-{(1R)-1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}phenol. Its classification codes are: (1)Adrenergic Agents; (2)Adrenergic Agonists; (3)Adrenergic beta-Agonists; (4)Anti-Asthmatic Agents; (5)Autonomic Agents; (6)Bronchodilator Agents; (7)Drug / Therapeutic Agent; (8)Neurotransmitter Agents; (9)Peripheral Nervous System Agents; (10)Reproductive Control Agents; (11)Respiratory System Agents; (12)Tocolytic agents. This chemical is harmful if swallowed. When using it, you need wear suitable protective clothing. This chemical is a racemic mixture with a 1:1 ratio of the r-isomer, Salbutamol, and s-albuterol. It is a short-acting beta2-adrenergic agonist with its main clinical use in asthmas.

Physical properties of Salbutamol are: (1)ACD/LogP: 0.692; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.37; (4)ACD/LogD (pH 7.4): -1.44; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 72.72 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 67.765 cm³; (15)Molar Volume: 207.643 cm³; (16)Polarizability: 26.864×10^-24cm³; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.153 g/cm³; (19)Flash Point: 159.519 °C; (20)Enthalpy of Vaporization: 72.671 kJ/mol; (21)Boiling Point: 433.478 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OCc1cc(ccc1O)[C@@H](O)CNC(C)(C)C
(2)Std. InChI: InChI=1S/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/t12-/m0/s1
(3)Std. InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N