N-(Diphenylmethylene)glycine tert-butyl ester - ≥98% , CAS No.81477-94-3

CAS: 81477-94-3 Cat. No.: D100605 Molecular Weight: 295.38 EC Number: 805-438-3

GRADE & PURITY ≥98%

Synonyms

tert-butyl 2-(diphenylmethyleneamino)acetate | N-(Diphenylmethylene)glycerine tert-butyl ester | N-(Diphenylmethylene)glycine tert-butyl ester | (Diphenylmethyleneamino)acetic Acid tert-Butyl Ester | tert-Butyl 2-((diphenylmethylene)amino)acetate Diphenyl

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Application：

N-(Diphenylmethylene)glycine tert-butyl ester is a useful dye for biological research purposes. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.

Specifications

Synonyms

tert-butyl 2-(diphenylmethyleneamino)acetate | N-(Diphenylmethylene)glycerine tert-butyl ester | N-(Diphenylmethylene)glycine tert-butyl ester | (Diphenylmethyleneamino)acetic Acid tert-Butyl Ester | tert-Butyl 2-((diphenylmethylene)amino)acetate Diphenyl

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191091
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191091
• Canonical Smiles: CC(C)(C)OC(=O)CN=C(C1=CC=CC=C1)C2=CC=CC=C2
• IUPAC Name: tert-butyl 2-(benzhydrylideneamino)acetate
• InChIKey: YSHDPXQDVKNPKA-UHFFFAOYSA-N
• INCHI: 1S/C19H21NO2/c1-19(2,3)22-17(21)14-20-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)CN=C(C1=CC=CC=C1)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 295.38
• Reaxy-Rn: 3553061
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3553061&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Alpha amino acid esters Secondary ketimines Azomethines Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Diphenylmethane - Alpha-amino acid or derivatives - Azomethine - Secondary ketimine - Carboxylic acid ester - Ketimine - Carboxylic acid derivative - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Imine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Hygroscopic
• Melt Point(°C): 111-115°C
• Molecular Weight: 295.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 295.157 Da
• Monoisotopic Mass: 295.157 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 363.000
• 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