Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine (TBTA) - ≥95% , CAS No.510758-28-8

CAS: 510758-28-8 Cat. No.: T162437 Molecular Weight: 530.64 EC Number: 693-028-3 PubChem CID: 11203363

GRADE & PURITY ≥95%

Synonyms

YSWG275 | FT-0750672 | TBTA | N,N,N-Tris((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)amine | Q2356813 | Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine] | 1-(1-Benzyltriazol-4-yl)-N,N-bis((1-benzyltriazol-4-yl)methyl)methanamine | C30H30N10 | SY044980 | NCGC

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A polytriazolylamine ligand which stabilizes Cu(I) towards disproportionation and oxidation thus enhancing its catalytic effect in the azide-acetylene cycloaddition.

Specifications

Synonyms

YSWG275 | FT-0750672 | TBTA | N, N, N-Tris((1-benzyl-1H-1, 2, 3-triazol-4-yl)methyl)amine | Q2356813 | Tris[(1-benzyl-1H-1, 2, 3-triazol-4-yl)methyl]amine] | 1-(1-Benzyltriazol-4-yl)-N, N-bis((1-benzyltriazol-4-yl)methyl)methanamine | C30H30N10 | SY044980 | NCGC

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504766155
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766155
• Canonical Smiles: C1=CC=C(C=C1)CN2C=C(N=N2)CN(CC3=CN(N=N3)CC4=CC=CC=C4)CC5=CN(N=N5)CC6=CC=CC=C6
• IUPAC Name: 1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine
• InChIKey: WKGZJBVXZWCZQC-UHFFFAOYSA-N
• INCHI: 1S/C30H30N10/c1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27/h1-15,22-24H,16-21H2
• Isomeric SMILES: C1=CC=C(C=C1)CN2C=C(N=N2)CN(CC3=CN(N=N3)CC4=CC=CC=C4)CC5=CN(N=N5)CC6=CC=CC=C6
• PubChem CID: 11203363
• Molecular Weight: 530.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Benzene and substituted derivatives Triazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - 1,2,3-triazole - Azole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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

Chemical and Physical Properties

• Solubility: Soluble in DMSO, DMF.
• Sensitivity: heat sensitive
• Melt Point(°C): 138 °C
• Molecular Weight: 530.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 530.265 Da
• Monoisotopic Mass: 530.265 Da
• Topological Polar Surface Area: 95.400 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 628.000
• 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

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