3-Phenyl-3-(pyridin-2-ylamino)propanoic acid - ≥95% , CAS No.1135400-24-6

CAS: 1135400-24-6 Cat. No.: P1018644 Molecular Weight: 242.270

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(CC(=O)O)NC2=CC=CC=N2
• IUPAC Name: 3-phenyl-3-(pyridin-2-ylamino)propanoic acid
• InChIKey: BMERVCBNHVDTAS-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O2/c17-14(18)10-12(11-6-2-1-3-7-11)16-13-8-4-5-9-15-13/h1-9,12H,10H2,(H,15,16)(H,17,18)
• Molecular Weight: 242.270

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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Phenylpropanoic acids Secondary alkylarylamines Aminopyridines and derivatives Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Aminopyridine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Amino acid - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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: 242.270 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 242.106 Da
• Monoisotopic Mass: 242.106 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 265.000
• 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