Plerixafor Impurity 14

CAT: 1596-AR-P31996-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P31996-02Size:25 Units

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

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CAS Number

201610-16-4

Synonyms

1,1',1'',1'''- (1,4,8,11-Tetraazacyclotetradecane-1,4,8,11-tetrayl) tetrakis (2,2,2-trifluoroethan-1-one)

Molecular Formula

C18H20F12N4O4

Molecular Weight

584.36

API Name

Plerixafor

Chemical Information

Plerixafor Impurity O

CAS Number	201610-16-4
PubChem CID	23295530
IUPAC Name	2,2,2-trifluoro-1-[4,8,11-tris(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone
Molecular Formula	C18H20F12N4O4
Molecular Weight	584.4
XLogP	3.2
Topological Polar Surface Area	81.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	0
Heavy Atom Count	38
Formal Charge	0
Complexity	731

SMILES

C1CN(CCN(CCCN(CCN(C1)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F

InChI

InChI=1S/C18H20F12N4O4/c19-15(20,21)11(35)31-3-1-4-32(12(36)16(22,23)24)8-10-34(14(38)18(28,29)30)6-2-5-33(9-7-31)13(37)17(25,26)27/h1-10H2

InChIKey

DYZROVPWCPHJFR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 201610-16-4

CID: 23295530

Formula: C18H20F12N4O4

MW: 584.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	584.4
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	0
Exact Mass	584.1292931
Monoisotopic Mass	584.1292931
Topological Polar Surface Area	81.2 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	731
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