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BX 471

CAT: 0607-B5435-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B5435-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CCR1 antagonist,potent and selective
CAS Number
217645-70-0
Product Name Alternative
(R)-1-(5-chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea
Field of Research
GPCR G protein Chemokine Receptors
Purity
0.997
Form
A crystalline solid
Solubility
insoluble in H2O; ≥136.8 mg/mL in DMSO; ≥26.9 mg/mL in EtOH
Smiles
ClC1=CC=C(C(NC(N)=O)=C1)OCC(N2[C@H](C)CN(CC(C=C3)=CC=C3F)CC2)=O
Molecular Formula
C21H24ClFN4O3
Molecular Weight
434.89
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

BX-471 free base
CAS Number217645-70-0
PubChem CID512282
IUPAC Name[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.9
XLogP2.5
Topological Polar Surface Area87.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity591
SMILES
C[C@@H]1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)F
InChI
InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
InChIKey
XQYASZNUFDVMFH-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of BX-471 free base
CAS: 217645-70-0
CID: 512282
Formula: C21H24ClFN4O3
MW: 434.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.9
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass434.1520965
Monoisotopic Mass434.1520965
Topological Polar Surface Area87.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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