Palbociclib impurity 1

CAT: 0013-GTR19280708-02Size: 50 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0013-GTR19280708-02Size:50 mg

Selected

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

Quick Request Actions

Description

Palbociclib Impurity 46 is a byproduct associated with the compound Palbociclib.

CAS Number

1884279-18-8

Smiles

O=S (=O) (OCC) C1=CC=C (C=C1) C=2C (=NOC2C) C=3C=CC=CC3

Molecular Formula

C18H17NO4S

Molecular Weight

343.4

Notes

For research use only.

Chemical Information

Ethyl 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonate

CAS Number	1884279-18-8
PubChem CID	91810728
IUPAC Name	ethyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate
Molecular Formula	C18H17NO4S
Molecular Weight	343.4
XLogP	3.7
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	490

SMILES

CCOS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C

InChI

InChI=1S/C18H17NO4S/c1-3-22-24(20,21)16-11-9-14(10-12-16)17-13(2)23-19-18(17)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3

InChIKey

PKUWHRPKSFOEFG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1884279-18-8

CID: 91810728

Formula: C18H17NO4S

MW: 343.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	343.4
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	343.08782920
Monoisotopic Mass	343.08782920
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	490
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