PU139

CAT: 0127-BUP03266-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03266-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

158093-65-3

Synonyms

PU 139, PU-139

Purity

=95%

Smiles

Fc1ccc(cc1)-n1sc2ncccc2c1=O

Chemical Information

2-(4-Fluorophenyl)isothiazolo[5,4-b]pyridin-3(2H)-one

CAS Number	158093-65-3
PubChem CID	9992116
IUPAC Name	2-(4-fluorophenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
Molecular Formula	C12H7FN2OS
Molecular Weight	246.26
XLogP	2.4
Topological Polar Surface Area	58.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	17
Formal Charge	0
Complexity	307

SMILES

C1=CC2=C(N=C1)SN(C2=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C12H7FN2OS/c13-8-3-5-9(6-4-8)15-12(16)10-2-1-7-14-11(10)17-15/h1-7H

InChIKey

QMCIVCACYJRAAY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 158093-65-3

CID: 9992116

Formula: C12H7FN2OS

MW: 246.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.26
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	246.02631219
Monoisotopic Mass	246.02631219
Topological Polar Surface Area	58.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	307
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BA4767-10	PU139