Baclofen-d4 - ≥98 atom% D,≥98% , CAS No.1189938-30-4

CAS: 1189938-30-4 Cat. No.: B1539509 Formule: C₁₀H₈D₄ClNO₂ Poids moléculaire: 217.69 Numéro CE: 974-028-5

GRADE & PURITY ≥98 atom% D,≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Baclofen-d4 is a specific GABA-B receptor agonist and a muscle relaxant (skeletal).

Specifications

Spécifications et pureté

≥98 atom% D,≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98 atom% D,≥98%

Noms et identifiants

Sourires canoniques

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

IUPAC Name

4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid

InChIKey

KPYSYYIEGFHWSV-RHQRLBAQSA-N

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)/i1D,2D,3D,4D

Isomères SMILES

[2H]C1=C(C(=C(C(=C1C(CC(=O)O)CN)[2H])[2H])Cl)[2H]

Poids moléculaire

217.69

Reaxy-Rn

2104494

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2104494&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Phenylpropanoic acids Chlorobenzenes Aralkylamines Amino fatty acids Aryl chlorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - 3-phenylpropanoic-acid - Amino fatty acid - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Primary aliphatic amine - Organochloride - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Solubilité: Soluble in Dimethyl Sulfoxide and Water (Hot)
• Point de fusion (°C): 184-187° C
• Poids moléculaire: 217.680 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 217.081 Da
• Monoisotopic Mass: 217.081 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1