DL-3-Chloroalanine - ≥98% , CAS No.3981-36-0

CAS: 3981-36-0 Cat. No.: D693305 Summenformel: C₃H₆ClNO₂ Molekulargewicht: 123.54

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Produkteigenschaften

ALogP

-2.8

Namen und Kennungen

Kanonisches Lächeln

C(C(C(=O)O)N)Cl

IUPAC Name

2-amino-3-chloropropanoic acid

InChIKey

ASBJGPTTYPEMLP-UHFFFAOYSA-N

INCHI

1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)

Isomere SMILES

C(C(C(=O)O)N)Cl

Molekulargewicht

123.54

Reaxy-Rn

1721410

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1721410&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl chloride - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• External Descriptors: 3-chloro-DL-alanine

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 123.540 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 123.009 Da
• Monoisotopic Mass: 123.009 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 75.300
• Isotope Atom Count: 0
• 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