ZLN024

CAT: 0127-BUP15257-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP15257-02Size:10 mg

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

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CAS Number

723249-01-2

Purity

=98%

Smiles

Cc1ccc(OCCSc2ncccn2)c(Br)c1

Chemical Information

2-[2-(2-Bromo-4-methylphenoxy)ethylsulfanyl]pyrimidine

CAS Number	723249-01-2
PubChem CID	1825716
IUPAC Name	2-[2-(2-bromo-4-methylphenoxy)ethylsulfanyl]pyrimidine
Molecular Formula	C13H13BrN2OS
Molecular Weight	325.23
XLogP	3.8
Topological Polar Surface Area	60.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	18
Formal Charge	0
Complexity	239

SMILES

CC1=CC(=C(C=C1)OCCSC2=NC=CC=N2)Br

InChI

InChI=1S/C13H13BrN2OS/c1-10-3-4-12(11(14)9-10)17-7-8-18-13-15-5-2-6-16-13/h2-6,9H,7-8H2,1H3

InChIKey

KWJRSHZSULRJHE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 723249-01-2

CID: 1825716

Formula: C13H13BrN2OS

MW: 325.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	325.23
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	323.99320
Monoisotopic Mass	323.99320
Topological Polar Surface Area	60.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	239
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
BUP13186-01	ZLN005