N-Benzylbenzamide - ≥98% , CAS No.1485-70-7

CAS: 1485-70-7 Cat. No.: I167402 Molecular Weight: 211.26 EC Number: 216-063-4

GRADE & PURITY ≥98%

Synonyms

NSC 31622 | J-008489 | SMR001548855 | Z27749565 | AMY41905 | MFCD00003070 | SY061592 | 2-Methyloxine | 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro- | Benzamide, N-benzyl- | benzoylbenzylamine | Benzbenzylamid | N-Benzylbenzamide | N-benzyl-be

Storage

Room temperature

Shipped In

Normal

Overview

N-Benzylbenzamide inhibits the activity of tyrosinase.
A convenient precursor to α-substituted benzylamines and an indicator for the titration of butyllithium and other lithium bases. For references see Aldrichimica Acta .

Specifications

Synonyms

NSC 31622 | J-008489 | SMR001548855 | Z27749565 | AMY41905 | MFCD00003070 | SY061592 | 2-Methyloxine | 4, 7-Methanoisobenzofuran-1, 3-dione, 3a, 4, 7, 7a-tetrahydro- | Benzamide, N-benzyl- | benzoylbenzylamine | Benzbenzylamid | N-Benzylbenzamide | N-benzyl-be

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184828
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184828
• Canonical Smiles: C1=CC=C(C=C1)CNC(=O)C2=CC=CC=C2
• IUPAC Name: N-benzylbenzamide
• InChIKey: LKQUCICFTHBFAL-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)
• Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 211.26
• Reaxy-Rn: 2211315
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2211315&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: Benzoyl derivatives Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - Benzoyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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(Human)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

DLD-1 (17511 Activities)

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

HT-29 (80576 Activities)

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FHC (113 Activities)

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

HCT-116 (91556 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 104-108℃
• Molecular Weight: 211.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 211.1 Da
• Monoisotopic Mass: 211.1 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 215.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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