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BF 227

CAT: 0572-TRC-B360000-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B360000-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
845647-80-5
Synonyms
5-[2-[6-(2-Fluoroethoxy)-2-benzoxazolyl]ethenyl]-N,N-dimethyl-2-thiazolamine; BF 227
Hazard Statement
No Data Available
Smiles
CN(C)C1=NC=C(/C=C/C2=NC3=CC=C(OCCF)C=C3O2)S1
Molecular Formula
C16H16FN3O2S
Molecular Weight
333.38
InChI
InChI=1S/C16H16FN3O2S/c1-20(2)16-18-10-12(23-16)4-6-15-19-13-5-3-11(21-8-7-17)9-14(13)22-15/h3-6,9-10H,7-8H2,1-2H3/b6-4+
Additionnal Information
IUPAC name: (E)-5-(2-(6-(2-fluoroethoxy)benzo[d]oxazol-2-yl)vinyl)-N,N-dimethylthiazol-2-amine
Shipping Conditions
Room Temperature

Chemical Information

2-(2-(2-Dimethylaminothiazol-5-yl)ethenyl)-6-(2-(fluoro)ethoxy)benzoxazole

a putative amyloid PET imaging probe; structure in first source

CAS Number845647-80-5
PubChem CID73224197
IUPAC Name5-[2-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine
Molecular FormulaC16H16FN3O2S
Molecular Weight333.4
XLogP3.9
Topological Polar Surface Area79.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity413
SMILES
CN(C)C1=NC=C(S1)C=CC2=NC3=C(O2)C=C(C=C3)OCCF
InChI
InChI=1S/C16H16FN3O2S/c1-20(2)16-18-10-12(23-16)4-6-15-19-13-5-3-11(21-8-7-17)9-14(13)22-15/h3-6,9-10H,7-8H2,1-2H3
InChIKey
GSZMUPHKOPBPPS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-(2-Dimethylaminothiazol-5-yl)ethenyl)-6-(2-(fluoro)ethoxy)benzoxazole
CAS: 845647-80-5
CID: 73224197
Formula: C16H16FN3O2S
MW: 333.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight333.4
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass333.09472610
Monoisotopic Mass333.09472610
Topological Polar Surface Area79.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity413
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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