N-Benzylidene-tert-butylamine - ≥98% , CAS No.6852-58-0

CAS: 6852-58-0 Cat. No.: N304380 Peso molecular: 161.24 Número EC: 628-365-7

GRADE & PURITY ≥98%

Synonyms

N-Benzylidene-N-tert-butylamine | DTXSID301233813 | 2-Methyl-N-(phenylmethylene)-2-propanamine | N-benzylidene-t-butyl amine | SCHEMBL3258201 | (1E)-3,3-dimethyl-1-phenyl-2-azabut-1-ene | 10.14272/KFLSWDVYGSSZRX-FMIVXFBMSA-N | SCHEMBL12593473 | N-Benzylid

Storage

Room temperature,Desiccated

Shipped In

Normal

Descripción general

Product description

In vitro metabolism of N-benzyl-tert-butylamine in male hamster hepatic microsomal preparations has been studied. Kinetic studies of frustrated Lewis pair (FLP)-catalyzed hydrogenation and deuteration of N-benzylidene-tert-butylamine suggests that the reaction proceeds via autoinductive catalysis.

Specifications

Sinónimos

N-Benzylidene-N-tert-butylamine | DTXSID301233813 | 2-Methyl-N-(phenylmethylene)-2-propanamine | N-benzylidene-t-butyl amine | SCHEMBL3258201 | (1E)-3, 3-dimethyl-1-phenyl-2-azabut-1-ene | 10.14272/KFLSWDVYGSSZRX-FMIVXFBMSA-N | SCHEMBL12593473 | N-Benzylid

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488187464
• Sonrisas canónicas: CC(C)(C)N=CC1=CC=CC=C1
• IUPAC Name: N-tert-butyl-1-phenylmethanimine
• InChIKey: KFLSWDVYGSSZRX-UHFFFAOYSA-N
• INCHI: 1S/C11H15N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-9H,1-3H3
• Isómeros SMILES: CC(C)(C)N=CC1=CC=CC=C1
• Peso molecular: 161.24
• Reaxy-Rn: 1906462
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906462&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Shiff bases Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Shiff base - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Índice de refracción: n20/D 1.52 (lit.)
• Punto de inflamación (°C): 78°C
• Punto de ebullición (°C): 209°C(lit.)
• Peso molecular: 161.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 161.12 Da
• Monoisotopic Mass: 161.12 Da
• Topological Polar Surface Area: 12.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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