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BX471 hydrochloride 25mg

CAT: 0628-A21886-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A21886-25Size:25 mg
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CAS Number
288262-96-4

Chemical Information

Bx 471

a CC chemokine receptor-1 antagonist; structure in first source

CAS Number288262-96-4
PubChem CID5311124
IUPAC Name[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;hydrochloride
Molecular FormulaC21H25Cl2FN4O3
Molecular Weight471.3
Topological Polar Surface Area87.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count31
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.Cl
InChI
InChI=1S/C21H24ClFN4O3.ClH/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);1H/t14-;/m1./s1
InChIKey
FRUCNQBAWUHKLS-PFEQFJNWSA-N
Chemical Structure
2D Structure
2D structure of Bx 471
CAS: 288262-96-4
CID: 5311124
Formula: C21H25Cl2FN4O3
MW: 471.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass470.1287742
Monoisotopic Mass470.1287742
Topological Polar Surface Area87.9 Ų
Heavy Atom Count31
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 Count2
Compound Is CanonicalizedYes

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