Baclofen

C₁₀H₁₂ClNO₂CAS 1134-47-0213.66 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₀H₁₂ClNO₂
Molar mass: 213.66 g/mol
Exact mass: 213.0557 Da
Melting point: 206–208 °C
Water solubility: < 1 g/L (17.8 °C)
logP: 1.86Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed93.1% of notifiers
H315 Causes skin irritation75.9% of notifiers
H317 May cause an allergic skin reaction74.1% of notifiers
H319 Causes serious eye irritation75.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled74.1% of notifiers
H335 May cause respiratory irritation74.1% of notifiers
H336 May cause drowsiness or dizziness15.5% of notifiers
H360 May damage fertility or the unborn child67.2% of notifiers
H361 Suspected of damaging fertility or the unborn child19% of notifiers

Aggregated from 58 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

1134-47-0

SMILES

NCC(CC(=O)O)c1ccc(Cl)cc1

InChIKey

KPYSYYIEGFHWSV-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all

Benzenepropanoic acid, β-(aminomethyl)-4-chloro-
Hydrocinnamic acid, β-(aminomethyl)-p-chloro-
β-(Aminomethyl)-4-chlorobenzenepropanoic acid
β-(Aminomethyl)-p-chlorohydrocinnamic acid
β-(4-Chlorophenyl)-γ-aminobutyric acid
Lioresal
Ba 34647
β-(p-Chlorophenyl)-γ-aminobutyric acid
β-p-Chlorophenyl-GABA
CIBA Ba 34647
4-Amino-3-(4-chlorophenyl)butyric acid
C 34647Ba
4-Amino-3-(p-chlorophenyl)butyric acid
DL-4-Amino-3-p-chlorophenylbutanoic acid
Dl-Baclofen
(±)-Baclofen
Baclon
4-Amino-3-(4-chlorophenyl)butanoic acid
(±)-4-Amino-3-(4-chlorophenyl)butanoic acid

Work with Baclofen

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(-)-Baclofen69308-37-8Defined stereoisomer (S)-Baclofen66514-99-6Defined stereoisomer

Similar compounds

3-(4-Chlorophenyl) glutarate35271-74-079 % similar Phenibut1078-21-369 % similar (R)-4-Amino-3-phenylbutanoic acid35568-36-669 % similar (S)-4-Amino-3-phenylbutanoic acid62596-63-869 % similar (R)-4-Amino-3-P-tolylbutanoic acid67112-56-568 % similar (S)-4-Amino-3-P-tolylbutanoic acid67112-57-668 % similar (R)-4-Amino-3-(4-fluorophenyl)butanoic acid741217-33-468 % similar (S)-4-Amino-3-(4-fluorophenyl)butanoic acid747371-90-068 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chlorpropham101-21-3 (βS)-β-Amino-2-chlorobenzenebutanoic acid270596-36-6 (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-3 tert-Butyl 2-chloropyridine-4-carboxylate295349-62-1 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-8 4-tert-Butyl-1-chloro-2-nitrobenzene58574-05-3

Elsewhere

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