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

CAS: 1189938-30-4 Cat. No.: B1539509 분자식: C₁₀H₈D₄ClNO₂ 분자량: 217.69 EC 번호: 974-028-5

GRADE & PURITY ≥98 atom% D,≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

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

Specifications

사양 및 순도

≥98 atom% D,≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98 atom% D,≥98%

이름과 식별자

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 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
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Soluble in Dimethyl Sulfoxide and Water (Hot)
• 녹는점(°C): 184-187° C
• 분자량: 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