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UCB 35625

CAT: 0607-B7176-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B7176-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
chemokine CCR1 and CCR3 receptor antagonist
CAS Number
301648-08-8
Product Name Alternative
(Z)-2,7-dichloro-N-((1r,4r)-1-((E)-cyclooct-1-en-1-ylmethyl)-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carbimidate hydroiodide
Field of Research
GPCR G protein Chemokine Receptors
Form
White solid
Solubility
<32.77mg/ml in ethanol; <65.54mg/ml in DMSO
Smiles
CC[N@+]1(C/C2=C([H])/CCCCCC2)CC[C@@](/N=C([O-])/C(C3=C4C=CC(Cl)=C3)C5=C(O4)C=CC(Cl)=C5)([H])CC1.I
Molecular Formula
C30H37Cl2IN2O2
Molecular Weight
655.44
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Ucb35625

J-113863 is the (trans)-isomer; structure in first source

CAS Number301648-08-8
PubChem CID458342
IUPAC Name2,7-dichloro-N-[1-(cycloheptylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide
Molecular FormulaC28H35Cl2N2O2+
Molecular Weight502.5
XLogP7.2
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge1
Complexity664
SMILES
C[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5CCCCCC5
InChI
InChI=1S/C28H34Cl2N2O2/c1-32(18-19-6-4-2-3-5-7-19)14-12-22(13-15-32)31-28(33)27-23-16-20(29)8-10-25(23)34-26-11-9-21(30)17-24(26)27/h8-11,16-17,19,22,27H,2-7,12-15,18H2,1H3/p+1
InChIKey
AHYGVFSLUXGXSH-UHFFFAOYSA-O
Chemical Structure
2D Structure
2D structure of Ucb35625
CAS: 301648-08-8
CID: 458342
Formula: C28H35Cl2N2O2+
MW: 502.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.5
XLogP37.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass501.2075588
Monoisotopic Mass501.2075588
Topological Polar Surface Area38.3 Ų
Heavy Atom Count34
Formal Charge1
Complexity664
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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