endo-BCN-PEG12-acid

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endo-BCN-PEG12-acid

endo-BCN-PEG12-acid | 2183440-27-7

Catalog Number R16-0014
Category BCN
Molecular Formula C38H67NO16
Molecular Weight 794.0
Catalog Number Size Price Quantity
R16-0014 -- $--

Product Introduction

endo-BCN-PEG12-acid is amonodisperse PEG reagent containing a BCN group and a terminal carboxylic acid. The terminal carboxylic acid can react with primary amine groups in the presence of activators (e.g. EDC, or HATU) to form a stable amide bond. The BCN group enable click chemistry with azide -tagged molecules. The hydrophilic PEG spacer increases solubility in aqueous media.

Chemical Information

Synonyms 1-(bicyclo[6.1.0]non-4-yn-9-yl)-3-oxo-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxa-4-azatritetracontan-43-oic acid
Purity 98%
IUPAC Name 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Canonical SMILES C1CC2C(C2COC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)CCC#C1
InChI InChI=1S/C38H67NO16/c40-37(41)7-9-43-11-13-45-15-17-47-19-21-49-23-25-51-27-29-53-31-32-54-30-28-52-26-24-50-22-20-48-18-16-46-14-12-44-10-8-39-38(42)55-33-36-34-5-3-1-2-4-6-35(34)36/h34-36H,3-33H2,(H,39,42)(H,40,41)
InChI Key VLDILOCSPCYAIX-UHFFFAOYSA-N
Solubility DMSO, DCM, DMF
  • Product Specification
Storage -20 °C

Computed Properties

XLogP3 0.1
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 16
Rotatable Bond Count 42
Exact Mass 793.44598505 g/mol
Monoisotopic Mass 793.44598505 g/mol
Topological Polar Surface Area 186Ų
Heavy Atom Count 55
Formal Charge 0
Complexity 961
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 2
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes
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