Plerixafor Impurity 18

CAT: 1596-AR-P31999-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P31999-06Size:250 Units

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

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CAS Number

170161-27-0

Synonyms

Tri-tert-butyl 1,4,8,11-tetraazacyclotetradecane-1,4,8-tricarboxylate

Molecular Formula

C25H48N4O6

Molecular Weight

500.68

API Name

Plerixafor

Chemical Information

1,4,8-Tri-Boc-1,4,8,11-tetraazacyclotetradecane

CAS Number	170161-27-0
PubChem CID	10940041
IUPAC Name	tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Molecular Formula	C25H48N4O6
Molecular Weight	500.7
XLogP	2.9
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	35
Formal Charge	0
Complexity	694

SMILES

CC(C)(C)OC(=O)N1CCCNCCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C25H48N4O6/c1-23(2,3)33-20(30)27-15-11-16-29(22(32)35-25(7,8)9)19-18-28(14-10-12-26-13-17-27)21(31)34-24(4,5)6/h26H,10-19H2,1-9H3

InChIKey

FIPOUUYFPSMVMX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 170161-27-0

CID: 10940041

Formula: C25H48N4O6

MW: 500.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	500.7
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	500.35738526
Monoisotopic Mass	500.35738526
Topological Polar Surface Area	101 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	694
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