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J 113863

CAT: 0607-B7118-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B7118-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
chemokine receptor 1 (CCR1) antagonist
CAS Number
353791-85-2
Product Name Alternative
(1r,4r)-1-((E)-cyclooct-1-en-1-ylmethyl)-4-(2,7-dichloro-9H-xanthene-9-carboxamido)-1-ethylpiperidin-1-ium iodide
Field of Research
GPCR G protein Chemokine Receptors
Purity
0.98
Form
Pale yellow solid
Solubility
<65.54mg/ml in DMSO; <32.77mg/ml in ethanol
Smiles
ClC1=CC=C(C(C(C2=C3)C(N[C@H]4CC[N@@+](C/C5=C/CCCCCC5)(CC)CC4)=O)=C1)OC2=CC=C3Cl.[I-]
Molecular Formula
C30H37Cl2IN2O2
Molecular Weight
655.44
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

J-113863, trans-
CAS Number353791-85-2
PubChem CID6918496
IUPAC Name2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
Molecular FormulaC30H37Cl2IN2O2
Molecular Weight655.4
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity755
SMILES
CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)C/C/5=C/CCCCCC5.[I-]
InChI
InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;
InChIKey
FOAFBMYSXIGAOX-LQGGPMKRSA-N
Chemical Structure
2D Structure
2D structure of J-113863, trans-
CAS: 353791-85-2
CID: 6918496
Formula: C30H37Cl2IN2O2
MW: 655.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight655.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass654.12768
Monoisotopic Mass654.12768
Topological Polar Surface Area38.3 Ų
Heavy Atom Count37
Formal Charge0
Complexity755
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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