2-Nitrotyrosine methyl ester - ≥95% , CAS No.3195-65-1

CAS: 3195-65-1 Cat. No.: N1341460 Formule: C₁₀H₁₂N₂O₅ Poids moléculaire: 240.21

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

COC(=O)[C@H](CC1=CC(=C(C=C1)O)[N+](=O)[O-])N

IUPAC Name

methyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate

InChIKey

WMZFQRWZCGEEOA-ZETCQYMHSA-N

INCHI

1S/C10H12N2O5/c1-17-10(14)7(11)4-6-2-3-9(13)8(5-6)12(15)16/h2-3,5,7,13H,4,11H2,1H3/t7-/m0/s1

Poids moléculaire

240.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Tyrosine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Alpha amino acid esters Amphetamines and derivatives Nitrophenols Nitrobenzenes Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Fatty acid esters Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid ester - Nitrophenol - Amphetamine or derivatives - Nitrobenzene - Nitroaromatic compound - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Methyl ester - C-nitro compound - Organic nitro compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Amine - Organic nitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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

Propriétés chimiques et physiques

• Poids moléculaire: 240.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 240.075 Da
• Monoisotopic Mass: 240.075 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 291.000
• 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