(1R)-1-(3-nitrophenyl)propan-1-amine - ≥95% , CAS No.1228569-65-0

CAS: 1228569-65-0 Cat. No.: R1228789 Peso molecular: 180.2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC[C@H](C1=CC(=CC=C1)[N+](=O)[O-])N
• IUPAC Name: (1R)-1-(3-nitrophenyl)propan-1-amine
• InChIKey: ONWQSIRAWSRGBH-SECBINFHSA-N
• INCHI: 1S/C9H12N2O2/c1-2-9(10)7-4-3-5-8(6-7)11(12)13/h3-6,9H,2,10H2,1H3/t9-/m1/s1
• Peso molecular: 180.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylpropylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropylamines
• Alternative Parents: Phenylpropanes Nitrobenzenes Nitroaromatic compounds Aralkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropylamine - Nitrobenzene - Phenylpropane - Nitroaromatic compound - Aralkylamine - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Amine - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
• 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: 180.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 180.09 Da
• Monoisotopic Mass: 180.09 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• 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