D-2-(5-Bromothienyl)alanine - ≥95% , CAS No.264903-54-0

CAS: 264903-54-0 Cat. No.: D183287 Molecular Weight: 250.1

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(SC(=C1)Br)CC(C(=O)O)N
• IUPAC Name: (2R)-2-amino-3-(5-bromothiophen-2-yl)propanoic acid
• InChIKey: LKORPMMOJAJYLC-RXMQYKEDSA-N
• INCHI: 1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m1/s1
• Isomeric SMILES: C1=C(SC(=C1)Br)C[C@H](C(=O)O)N
• Molecular Weight: 250.1
• Reaxy-Rn: 157885
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=157885&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 D-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: D-alpha-amino acids
• Alternative Parents: Aralkylamines 2,5-disubstituted thiophenes Aryl bromides Quaternary ammonium salts Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: D-alpha-amino acid - 2,5-disubstituted thiophene - Aralkylamine - Aryl bromide - Aryl halide - Quaternary ammonium salt - Thiophene - Heteroaromatic compound - Carboxylic acid salt - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Primary aliphatic amine - Organic oxide - Organic zwitterion - Carbonyl group - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-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

Chemical and Physical Properties

• Molecular Weight: 250.120 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 248.946 Da
• Monoisotopic Mass: 248.946 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 179.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1