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E6446 dihydrochloride

CAT: 0013-GTR19160602-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19160602-02Size:500 mg
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Description
E6446 dihydrochloride is a novel synthetic antagonist for nucleic acid-sensing TLRs; potently suppressed DNA stimulation of HEK:TLR9 cells with IC50 of 10 nM.
CAS Number
1345675-25-3
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 7.6 mg/mL (14.55 mM)
Smiles
C1 (c2ccc (OCCCN3CCCC3) cc2) nc2ccc (OCCCN3CCCC3) cc2o1.Cl.Cl
Molecular Formula
C27H37Cl2N3O3
Molecular Weight
522.51
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

E6446 dihydrochloride
CAS Number1345675-25-3
PubChem CID72698607
IUPAC Name6-(3-pyrrolidin-1-ylpropoxy)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazole;dihydrochloride
Molecular FormulaC27H37Cl2N3O3
Molecular Weight522.5
Topological Polar Surface Area51
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity559
SMILES
C1CCN(C1)CCCOC2=CC=C(C=C2)C3=NC4=C(O3)C=C(C=C4)OCCCN5CCCC5.Cl.Cl
InChI
InChI=1S/C27H35N3O3.2ClH/c1-2-14-29(13-1)17-5-19-31-23-9-7-22(8-10-23)27-28-25-12-11-24(21-26(25)33-27)32-20-6-18-30-15-3-4-16-30;;/h7-12,21H,1-6,13-20H2;2*1H
InChIKey
DQOUZINBHKWGGM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of E6446 dihydrochloride
CAS: 1345675-25-3
CID: 72698607
Formula: C27H37Cl2N3O3
MW: 522.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass521.2211974
Monoisotopic Mass521.2211974
Topological Polar Surface Area51 Ų
Heavy Atom Count35
Formal Charge0
Complexity559
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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