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TIM-3-IN-2

CAT: 0607-BA6279-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6279-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1113126-49-0
Form
A solid
Molecular Formula
C25H23N3O6
Molecular Weight
461.47
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Tim-3-IN-2
CAS Number1113126-49-0
PubChem CID46266591
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
Molecular FormulaC25H23N3O6
Molecular Weight461.5
XLogP4.3
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity632
SMILES
COC1=CC=C(C=C1)C2=NOC(=N2)C3=CC(=CC=C3)OCC(=O)NC4=C(C=C(C=C4)OC)OC
InChI
InChI=1S/C25H23N3O6/c1-30-18-9-7-16(8-10-18)24-27-25(34-28-24)17-5-4-6-20(13-17)33-15-23(29)26-21-12-11-19(31-2)14-22(21)32-3/h4-14H,15H2,1-3H3,(H,26,29)
InChIKey
CHBOMMCWIAPXIS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tim-3-IN-2
CAS: 1113126-49-0
CID: 46266591
Formula: C25H23N3O6
MW: 461.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.5
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass461.15868546
Monoisotopic Mass461.15868546
Topological Polar Surface Area105 Ų
Heavy Atom Count34
Formal Charge0
Complexity632
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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