(S)-2-hydroxy-3-(4-nitrophenyl)propanoic acid - ≥97% , CAS No.33173-27-2

CAS: 33173-27-2 Cat. No.: S1266945 Peso molecular: 211.17 PubChem CID: 18655228

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CC(C(=O)O)O)[N+](=O)[O-]
• IUPAC Name: (2S)-2-hydroxy-3-(4-nitrophenyl)propanoic acid
• InChIKey: JUHYZGPSJIUDDU-QMMMGPOBSA-N
• INCHI: 1S/C9H9NO5/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,11H,5H2,(H,12,13)/t8-/m0/s1
• Isómeros SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)O)[N+](=O)[O-]
• PubChem CID: 18655228
• Peso molecular: 211.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Alpha hydroxy acids and derivatives Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Nitrobenzene - Nitroaromatic compound - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Benzenoid - Organic nitro compound - C-nitro compound - Secondary alcohol - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Carbonyl group - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Alcohol - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Propiedades químicas y físicas

• Peso molecular: 211.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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