Plerixafor Impurity 25

CAT: 1596-AR-P32006-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P32006-01Size:10 Units

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

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CAS Number

1254176-45-8

Synonyms

4- ((1,4,8,11-tetraazacyclotetradecan-1-yl) methyl) benzaldehyde

Molecular Formula

C18H30N4O

Molecular Weight

318.47

API Name

Plerixafor

Chemical Information

Plerixafor Impurity W

CAS Number	1254176-45-8
PubChem CID	54048050
IUPAC Name	4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzaldehyde
Molecular Formula	C18H30N4O
Molecular Weight	318.5
XLogP	0.4
Topological Polar Surface Area	56.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	305

SMILES

C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)C=O

InChI

InChI=1S/C18H30N4O/c23-16-18-5-3-17(4-6-18)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22/h3-6,16,19-21H,1-2,7-15H2

InChIKey

OPTAHGRMGGXFCL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1254176-45-8

CID: 54048050

Formula: C18H30N4O

MW: 318.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	318.5
XLogP3	0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	318.24196159
Monoisotopic Mass	318.24196159
Topological Polar Surface Area	56.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	305
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