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Home > Fluorides > 500861-19-8
500861-19-8 | 2-(((4-fluorophenyl)thio)methyl)-5-hydroxy-4H-pyran-4-one
CAS No: 500861-19-8 Catalog No: AG01FM66 MDL No:MFCD25963797
Product Description
Catalog Number:
AG01FM66
Chemical Name:
2-(((4-fluorophenyl)thio)methyl)-5-hydroxy-4H-pyran-4-one
CAS Number:
500861-19-8
Molecular Formula:
C12H9FO3S
Molecular Weight:
252.2615
MDL Number:
MFCD25963797
IUPAC Name:
2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxypyran-4-one
InChI:
InChI=1S/C12H9FO3S/c13-8-1-3-10(4-2-8)17-7-9-5-11(14)12(15)6-16-9/h1-6,15H,7H2
InChI Key:
AJMZFXUDUORRMI-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)SCc1occ(c(=O)c1)O
NSC Number:
518106
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.026g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.259g/mol
Monoisotopic Mass:
252.026g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Discovery of 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate (ML221) as a functional antagonist of the apelin (APJ) receptor. | Bioorganic & medicinal chemistry letters 20121101 |
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