N-[(2-Nitrophenyl)methyl]glycine - ≥97% , CAS No.42749-52-0

CAS: 42749-52-0 Cat. No.: N1039340 Molecular Weight: 210.19 PubChem CID: 13236063

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CNCC(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-[(2-nitrophenyl)methylamino]acetic acid
• InChIKey: PRJCIUDMDQNJCJ-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O4/c12-9(13)6-10-5-7-3-1-2-4-8(7)11(14)15/h1-4,10H,5-6H2,(H,12,13)
• Isomeric SMILES: C1=CC=C(C(=C1)CNCC(=O)O)[N+](=O)[O-]
• PubChem CID: 13236063
• Molecular Weight: 210.19

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: Nitrobenzenes Phenylmethylamines Benzylamines Nitroaromatic compounds Aralkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Dialkylamines Monocarboxylic acids and derivatives Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - C-nitro compound - Organic nitro compound - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic zwitterion - Organic nitrogen compound - Amine - Aromatic homomonocyclic 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: 210.190 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 210.064 Da
• Monoisotopic Mass: 210.064 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 239.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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