2-(Benzylamino)-3-hydroxypropanoic acid - ≥98% , CAS No.106910-76-3

CAS: 106910-76-3 Cat. No.: H709527 Molecular Weight: 195.21

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC(CO)C(=O)O
• IUPAC Name: 2-(benzylamino)-3-hydroxypropanoic acid
• InChIKey: CTSBUHPWELFRGB-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO3/c12-7-9(10(13)14)11-6-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14)
• Isomeric SMILES: C1=CC=C(C=C1)CNC(CO)C(=O)O
• Alternate CAS: 106910-76-3
• Molecular Weight: 195.21
• Reaxy-Rn: 2940257
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2940257&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 Serine 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 - Alpha amino acids and derivatives
• Direct Parent: Serine and derivatives
• Alternative Parents: Alpha amino acids Phenylmethylamines Benzylamines Beta hydroxy acids and derivatives Aralkylamines Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Serine or derivatives - Alpha-amino acid - Benzylamine - Phenylmethylamine - Beta-hydroxy acid - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Hydroxy acid - Amino acid - Secondary amine - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Primary alcohol - Amine - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as serine and derivatives. These are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 195.210 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 195.09 Da
• Monoisotopic Mass: 195.09 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 178.000
• 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