COX-2-IN-6

CAT: 0607-BA5932-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5932-25Size:25 mg

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

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CAS Number

2756347-91-6

Form

A solid

Molecular Formula

C20H27NO6S

Molecular Weight

409.50

Shipping Conditions

Blue ice

Storage Conditions

4°C, desiccated and protect from light.

Chemical Information

Cox-2-IN-6

CAS Number	2756347-91-6
PubChem CID	156587566
IUPAC Name	1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol
Molecular Formula	C20H27NO6S
Molecular Weight	409.5
XLogP	2.3
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	28
Formal Charge	0
Complexity	568

SMILES

CCCOC1=NC(=C(C=C1CO)C2=CC=C(C=C2)S(=O)(=O)C)OCC(C)(C)O

InChI

InChI=1S/C20H27NO6S/c1-5-10-26-18-15(12-22)11-17(19(21-18)27-13-20(2,3)23)14-6-8-16(9-7-14)28(4,24)25/h6-9,11,22-23H,5,10,12-13H2,1-4H3

InChIKey

MIGCLPHEGAEITL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2756347-91-6

CID: 156587566

Formula: C20H27NO6S

MW: 409.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	409.5
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	409.15590875
Monoisotopic Mass	409.15590875
Topological Polar Surface Area	114 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	568
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

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BA9059-1	VEGFR-2-IN-6
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C7063-200	2,6-Dihydroxyanthraquinone