3-Amino-3-(3-nitrophenyl)propanoic acid - ≥95% , CAS No.5678-47-7

CAS: 5678-47-7 Cat. No.: A696675 Peso molecular: 210.18 Número EC: 189-608-6 PubChem CID: 237320

GRADE & PURITY ≥95%

Synonyms

DL-3-AMINO-3-(3'-NITROPHENYL)PROPIONIC ACID | DL-3-AMINO-3-(3-NITRO-PHENYL)-PROPIONIC ACID | 3-(3-NITROPHENYL)-DL-BETA-ALANINE | 3-azanyl-3-(3-nitrophenyl)propanoic acid | (RS)-3-Amino-3-(3-nitrophenyl)-propionic acid

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

DL-3-AMINO-3-(3'-NITROPHENYL)PROPIONIC ACID | DL-3-AMINO-3-(3-NITRO-PHENYL)-PROPIONIC ACID | 3-(3-NITROPHENYL)-DL-BETA-ALANINE | 3-azanyl-3-(3-nitrophenyl)propanoic acid | (RS)-3-Amino-3-(3-nitrophenyl)-propionic acid

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature, Argon charged

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)[N+](=O)[O-])C(CC(=O)O)N
• IUPAC Name: 3-amino-3-(3-nitrophenyl)propanoic acid
• InChIKey: SJBFILRQMRECCK-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
• Isómeros SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(CC(=O)O)N
• PubChem CID: 237320
• Peso molecular: 210.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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 Nitrobenzenes Nitroaromatic compounds Aralkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic zwitterions Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Nitrobenzene - Nitroaromatic compound - Aralkylamine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Amino acid - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Primary aliphatic amine - Hydrocarbon derivative - Primary amine - Organic zwitterion - Organic oxygen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 210.190 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 210.064 Da
• Monoisotopic Mass: 210.064 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 251.000
• 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