tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate - ≥97% , CAS No.91189-18-3

CAS: 91189-18-3 Cat. No.: T678589 EC Number: 871-601-0 PubChem CID: 13772848

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate
• InChIKey: BIVZFVCCXSAZAR-UHFFFAOYSA-N
• INCHI: 1S/C21H26N2O2/c1-21(2,3)25-20(24)22-18-14-23(15-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,22,24)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3
• Alternate CAS: 91189-18-3
• PubChem CID: 13772848

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: Aralkylamines Carbamate esters Trialkylamines Azetidines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Aralkylamine - Carbamic acid ester - Azetidine - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic 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

• Molecular Weight: 338.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 338.199 Da
• Monoisotopic Mass: 338.199 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 410.000
• 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