(R)-(-)-N-(3,5-Dinitrobenzoyl)-α-phenylethylamine - ≥98% , CAS No.69632-32-2

CAS: 69632-32-2 Cat. No.: R405571 Molecular Weight: 315.29 EC Number: 623-299-5 PubChem CID: 2794133

GRADE & PURITY ≥98%

Synonyms

T71243 | STK011701 | R-(-)-N-(3,5-Dinitrobenzoyl)-1-phenylethylamine | AKOS015888875 | SCHEMBL3057546 | ABEVDCGKLRIYRW-SNVBAGLBSA-N | AKOS015833349 | 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide | (R)-(-)-N-(3,5-Dinitrobenzoyl)-.alpha.-methylbenzylamine |

Storage

Room temperature

Overview

(R)-(−)-3,5-Dinitro-N-(1-phenylethyl)benzamide is a chiral derivatizating agent, which is employed for derivatizing enantiomers into diastereoisomers. It is an organic compound, which can effectively inhibit the replications of the Hepatitis C virus (HCV) and other viral infections.

Application：

(R)-(−)-3,5-Dinitro-N-(1-phenylethyl)benzamide may be used as a standard for determining its standard molar enthalpy of combustion and formation using an isoperibolic micro-combustion calorimeter.

Specifications

Synonyms

T71243 | STK011701 | R-(-)-N-(3, 5-Dinitrobenzoyl)-1-phenylethylamine | AKOS015888875 | SCHEMBL3057546 | ABEVDCGKLRIYRW-SNVBAGLBSA-N | AKOS015833349 | 3, 5-dinitro-N-[(1R)-1-phenylethyl]benzamide | (R)-(-)-N-(3, 5-Dinitrobenzoyl)-.alpha.-methylbenzylamine |

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193980
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193980
• Canonical Smiles: CC(C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 3,5-dinitro-N-[(1R)-1-phenylethyl]benzamide
• InChIKey: ABEVDCGKLRIYRW-SNVBAGLBSA-N
• INCHI: 1S/C15H13N3O5/c1-10(11-5-3-2-4-6-11)16-15(19)12-7-13(17(20)21)9-14(8-12)18(22)23/h2-10H,1H3,(H,16,19)/t10-/m1/s1
• Isomeric SMILES: C[C@H](C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 2794133
• Molecular Weight: 315.29
• Reaxy-Rn: 3627249
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3627249&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - Nitrobenzene - Benzoyl - Nitroaromatic compound - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• 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

Associated Targets(non-human)

Mycobacterium tuberculosis (203094 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: [α]18/D −46°, c = 0.9 in acetone
• Melt Point(°C): 159 °C
• Molecular Weight: 315.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 315.086 Da
• Monoisotopic Mass: 315.086 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 431.000
• 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