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Plerixafor 8HCl (AMD3100 8HCl)

CAT: 0607-B1465-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-B1465-100Size:100 mg
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Description
CXCR4 antagonist
CAS Number
155148-31-5
Product Name Alternative
1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;octahydrochloride
Field of Research
GPCR G protein CXCR
Purity
0.9987
Form
A solid
Solubility
≥155.4 mg/mL in H2O; insoluble in DMSO; insoluble in EtOH
Smiles
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
Molecular Formula
C28H62Cl8N8
Molecular Weight
794.47
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

JM 3100

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CAS Number155148-31-5
PubChem CID65014
IUPAC Name1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;octahydrochloride
Molecular FormulaC28H62Cl8N8
Molecular Weight794.5
Topological Polar Surface Area78.7
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count44
Formal Charge0
Complexity456
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChI
InChI=1S/C28H54N8.8ClH/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H
InChIKey
UEUPDYPUTTUXLJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of JM 3100
CAS: 155148-31-5
CID: 65014
Formula: C28H62Cl8N8
MW: 794.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight794.5
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass794.254665
Monoisotopic Mass790.260566
Topological Polar Surface Area78.7 Ų
Heavy Atom Count44
Formal Charge0
Complexity456
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count9
Compound Is CanonicalizedYes

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