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MyD88-IN-1

CAT: 0607-BA6087-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6087-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2911609-80-6
Form
A solid
Molecular Formula
C23H24N6O7S
Molecular Weight
528.54
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

MyD88-IN-1
CAS Number2911609-80-6
PubChem CID167440207
IUPAC NameN-(6-methoxy-3-pyridinyl)-3-nitro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]benzenesulfonamide
Molecular FormulaC23H24N6O7S
Molecular Weight528.5
XLogP2.8
Topological Polar Surface Area175
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity883
SMILES
COC1=NC=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)N3CCN(CC3)CC4=CC(=CC=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C23H24N6O7S/c1-36-23-8-5-18(15-24-23)25-37(34,35)20-6-7-21(22(14-20)29(32)33)27-11-9-26(10-12-27)16-17-3-2-4-19(13-17)28(30)31/h2-8,13-15,25H,9-12,16H2,1H3
InChIKey
LDKDGYNCHLGOIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MyD88-IN-1
CAS: 2911609-80-6
CID: 167440207
Formula: C23H24N6O7S
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass528.14271830
Monoisotopic Mass528.14271830
Topological Polar Surface Area175 Ų
Heavy Atom Count37
Formal Charge0
Complexity883
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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