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TRA 418

CAT: 0931-T69574-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T69574-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
258532-48-8
Target
Others
Related Pathways
Others
Bioactivity
TRA 418 is a TP antagonist.
Smiles
C(CSC(C)(C1=CC=CC=C1)C2=CC=CC=C2)N3C=4C(=C(OCC(O)=O)C=CC4)OCC3
Molecular Formula
C26H27NO4S
Molecular Weight
449.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4-(2-(1,1-diphenylethylthio)ethyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yloxy)acetic acid
CAS Number258532-48-8
PubChem CID9803776
IUPAC Name2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
Molecular FormulaC26H27NO4S
Molecular Weight449.6
XLogP5.4
Topological Polar Surface Area84.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity572
SMILES
CC(C1=CC=CC=C1)(C2=CC=CC=C2)SCCN3CCOC4=C3C=CC=C4OCC(=O)O
InChI
InChI=1S/C26H27NO4S/c1-26(20-9-4-2-5-10-20,21-11-6-3-7-12-21)32-18-16-27-15-17-30-25-22(27)13-8-14-23(25)31-19-24(28)29/h2-14H,15-19H2,1H3,(H,28,29)
InChIKey
ACYASKQZDNCCAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-(2-(1,1-diphenylethylthio)ethyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yloxy)acetic acid
CAS: 258532-48-8
CID: 9803776
Formula: C26H27NO4S
MW: 449.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.6
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass449.16607952
Monoisotopic Mass449.16607952
Topological Polar Surface Area84.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity572
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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