DBCO-PEG9-amine | CAS 2353409-99-9

Name: DBCO-PEG9-amine
Brand: BOC Sciences
Rating: 5 (1 reviews)

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Product Introduction

DBCO-PEG9-amine is a polyethylene glycol (PEG)-based PROTAC linker. DBCO-PEG9-amine can be used in the synthesis of a series of PROTACs.

Synonyms	DBCO-PEG9-amine TFA salt
Purity	98%
IUPAC Name	N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide
Canonical SMILES	C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN
InChI	InChI=1S/C39H57N3O11/c40-13-15-45-17-19-47-21-23-49-25-27-51-29-31-53-32-30-52-28-26-50-24-22-48-20-18-46-16-14-41-38(43)11-12-39(44)42-33-36-7-2-1-5-34(36)9-10-35-6-3-4-8-37(35)42/h1-8H,11-33,40H2,(H,41,43)
InChIKey	ONUWAJBCFPYIFM-UHFFFAOYSA-N
Solubility	In DMSO: 100 mg/mL (134.43 mM; Need ultrasonic)

Storage

-20°C, protect from light; In solvent, -80°C, 6 months; -20°C, 1 month (protect from light)

XLogP3	-0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	32
Exact Mass	743.39930964 g/mol
Monoisotopic Mass	743.39930964 g/mol
Topological Polar Surface Area	159Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes