Diphenylmethylene-glycine benzyl ester - ≥98% , CAS No.81477-91-0

CAS: 81477-91-0 Cat. No.: D186737 Molecular Weight: 329.4

GRADE & PURITY ≥98%

Synonyms

AC-5350 | J-523167 | Diphenylmethylene-Glycine benzyl ester | HMS3650C05 | SCHEMBL622369 | FD1100 | GS-4074 | Benzyl 2-(benzhydrylideneamino)acetate | (benzhydrylidene-amino)-acetic acid benzyl ester | (Benzhydrylideneamino)-acetic acid benzyl ester | MFC

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AC-5350 | J-523167 | Diphenylmethylene-Glycine benzyl ester | HMS3650C05 | SCHEMBL622369 | FD1100 | GS-4074 | Benzyl 2-(benzhydrylideneamino)acetate | (benzhydrylidene-amino)-acetic acid benzyl ester | (Benzhydrylideneamino)-acetic acid benzyl ester | MFC

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)CN=C(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: benzyl 2-(benzhydrylideneamino)acetate
• InChIKey: KFNIDRLZPBRDNJ-UHFFFAOYSA-N
• INCHI: 1S/C22H19NO2/c24-21(25-17-18-10-4-1-5-11-18)16-23-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)CN=C(C2=CC=CC=C2)C3=CC=CC=C3
• Molecular Weight: 329.4
• Reaxy-Rn: 3621540
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3621540&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 Benzyloxycarbonyls 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 - Benzyloxycarbonyl - Azomethine - Secondary ketimine - Carboxylic acid ester - Ketimine - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Imine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen 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

• Boil Point(°C): 446.7℃ at 760 mmHg
• Melt Point(°C): 86-88℃
• Molecular Weight: 329.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 329.142 Da
• Monoisotopic Mass: 329.142 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 407.000
• 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