HBTU - ≥99% , CAS No.94790-37-1

CAS: 94790-37-1 Cat. No.: H106174 Molecular Weight: 379.24 Beilstein Registry Number: 7328329 EC Number: 423-020-5 PubChem CID: 2733084

GRADE & PURITY ≥99%

Synonyms

1-[Bis(dimethylamino)methylene]-1H-benzotriazolium 3-Oxide Hexafluorophosphate

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Application：

HBTU is a peptide coupling agent used for peptide synthesis. It is also used in the standard Fmoc solid-phase peptide synthesis (SPPS) protocol.
Recent studies have shown that the crystal or solution structure of this coupling reagent is in the N-oxide form of guanidine, rather than urea compounds; Coupling reagents for peptide synthesis; The advantages are: extremely low racemization, simple reaction conditions, very short reaction time, and high yield.

Specifications

Synonyms

1-[Bis(dimethylamino)methylene]-1H-benzotriazolium 3-Oxide Hexafluorophosphate

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN(C)C(=[N+](C)C)ON1C2=CC=CC=C2N=N1.F[P-](F)(F)(F)(F)F
• IUPAC Name: [benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium;hexafluorophosphate
• InChIKey: UQYZFNUUOSSNKT-UHFFFAOYSA-N
• INCHI: 1S/C11H16N5O.F6P/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1
• Isomeric SMILES: CN(C)C(=[N+](C)C)ON1C2=CC=CC=C2N=N1.F[P-](F)(F)(F)(F)F
• WGK Germany: 3
• PubChem CID: 2733084
• Molecular Weight: 379.24
• Beilstein: 7328329
• Reaxy-Rn: 4650356

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Benzenoids Triazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Benzenoid - Azole - Triazole - 1,2,3-triazole - Heteroaromatic compound - Carboximidic acid derivative - Carboximidamide - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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 acetonitrile.
• Sensitivity: Hygroscopic,Light sensitive.
• Melt Point(°C): 202-212°C
• Molecular Weight: 379.240 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 379.1 Da
• Monoisotopic Mass: 379.1 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 350.000
• 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: 2

XLogP3

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