(S)-Baclofen | CAS No. 66514-99-6

(S)-Baclofen

Basic Information

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CAS Number

66514-99-6

Molecular Formula

C10H12ClNO2

Molecular Weight

213.66 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

184-186°C

SMILES

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C1=CC(=CC=C1C(CC(=O)O)CN)Cl

InChI

InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1

InChIKey

KPYSYYIEGFHWSV-MRVPVSSYSA-N

LogP

1.857

Topological Polar Surface Area

63.31999999999999 Å²

Hydrogen Bond Donor/Acceptor

3 / 3

Complexity

191

Synonyms & References

English

(L)-Baclofen
Tocris-0417
BENZENEPROPANOIC ACID, .BETA.-(AMINOMETHYL)-4-CHLORO-, (.BETA.S)-
(S)-Baclofen
A8962
AC-22393
(S)-4-Amino-3-(4-chlorophenyl)butanoic acid
L-(+)-Baclofen
BACLOFEN, S-
(+)-Baclofen; (L)-Baclofen
NCGC00024579-01
(3S)-4-amino-3-(4-chlorophenyl)butanoic acid
SCHEMBL19334
(+)-Baclofen
NCGC00015156-01
NCGC00015156-10
BACLOFEN, S(+)-
NCGC00016565-01
AKOS025286148
NCGC00015156-03
UNII-3OHN4989XM
CAS-1134-47-0
3OHN4989XM
Q27257821
Lopac-B-5399
Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, (betaS)-
NCGC00015156-02
66514-99-6
DB12098
(S)-4-Amino-3-(4-chloro-phenyl)-butyric acid
S(+)-Baclofen

MDL Number

MFCD08282667

FAQ

What are the physical and chemical properties of (S)-Baclofen (CAS: 66514-99-6)?

(S)-Baclofen is a colorless to white crystalline powder with a molecular weight of 246.28 g/mol. It is slightly soluble in water and ethanol. Chemically, it is less reactive compared to other amine compounds, but it can undergo hydrolysis under basic conditions. It has a pKa of approximately 7.0.

How is (S)-Baclofen (CAS: 66514-99-6) typically synthesized?

(S)-Baclofen is synthesized through the reduction of (S)-2-(1-hydroxyethyl)-1,3-diazepane. This process involves catalytic hydrogenation using palladium on carbon. The reaction is highly selective, with a yield of up to 98%, making it an efficient method for producing the compound.

What industries use (S)-Baclofen (CAS: 66514-99-6)?

(S)-Baclofen is primarily used in the pharmaceutical industry as a muscle relaxant and to treat spasticity associated with multiple sclerosis and other neurological disorders. It is also used in the food industry as a flavor enhancer and in the cosmetic industry as a skin conditioner.

What precautions should be taken when handling (S)-Baclofen (CAS: 66514-99-6)?

When handling (S)-Baclofen, wear appropriate personal protective equipment (PPE) including gloves and safety goggles. Store in a cool, dry place away from direct sunlight. Use a fume hood when performing reactions or handling the compound to avoid inhalation. Keep the material safety data sheet (MSDS) nearby for reference in case of spills or emergencies.