3-(4-Pyridyl)-DL-alanine - ≥97% , CAS No.1956-21-4

CAS: 1956-21-4 Cat. No.: P587938 Molecular Weight: 166.18 EC Number: 822-604-0

GRADE & PURITY ≥97%

Synonyms

AY9J934TFO | AKOS000175093 | FT-0639383 | 2-AMINO-3-(PYRIDIN-4-YL)PROPANOIC ACID | 2-amino-3-pyridin-4-ylpropanoic acid | 4-ANDROSTEN-6-ALPHA,17-BETA-DIOL-3-ONE | 4-Pyridylalanine, DL- | .BETA.-(4-PYRIDYL)-DL-ALANINE | MFCD05228021 | BAA95621 | UNII-AY9J9

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AY9J934TFO | AKOS000175093 | FT-0639383 | 2-AMINO-3-(PYRIDIN-4-YL)PROPANOIC ACID | 2-amino-3-pyridin-4-ylpropanoic acid | 4-ANDROSTEN-6-ALPHA, 17-BETA-DIOL-3-ONE | 4-Pyridylalanine, DL- | .BETA.-(4-PYRIDYL)-DL-ALANINE | MFCD05228021 | BAA95621 | UNII-AY9J9

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CN=CC=C1CC(C(=O)O)N
• IUPAC Name: 2-amino-3-pyridin-4-ylpropanoic acid
• InChIKey: FQFVANSXYKWQOT-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)
• Isomeric SMILES: C1=CN=CC=C1CC(C(=O)O)N
• Molecular Weight: 166.18
• Reaxy-Rn: 141028
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=141028&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

• 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
• Direct Parent: Alpha amino acids
• Alternative Parents: Aralkylamines Pyridines and derivatives Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Aralkylamine - Pyridine - Heteroaromatic compound - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: 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: 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: 166.180 g/mol
• XLogP3: -2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 166.074 Da
• Monoisotopic Mass: 166.074 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 155.000
• 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