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Cis-Hydroxy perhexiline-d11

CAT: 0804-HY-132332S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132332S-01Size:1 mg
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Description
Cis-Hydroxy perhexiline-d11 is the deuterium labeled cis-Hydroxy perhexiline[1].
CAS Number
1276018-05-3
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
[C@@H](CC1CCCCN1)([C@@H]2CC[C@H](O)CC2)C3(C(C(C(C(C3([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])[2H]
Molecular Formula
C19H24D11NO
Molecular Weight
304.56
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

cis-Hydroxy Perhexiline-d11 (Mixture of Diastereomers)
CAS Number1276018-05-3
PubChem CID45039484
IUPAC Name4-[2-piperidin-2-yl-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethyl]cyclohexan-1-ol
Molecular FormulaC19H35NO
Molecular Weight304.6
XLogP4.9
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity292
SMILES
[2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])C(CC2CCCCN2)C3CCC(CC3)O)([2H])[2H])([2H])[2H])[2H]
InChI
InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2/i1D2,2D2,3D2,6D2,7D2,15D
InChIKey
DZFRYNPJLZCKSC-PDPLMXNGSA-N
Chemical Structure
2D Structure
2D structure of cis-Hydroxy Perhexiline-d11 (Mixture of Diastereomers)
CAS: 1276018-05-3
CID: 45039484
Formula: C19H35NO
MW: 304.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight304.6
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass304.340908945
Monoisotopic Mass304.340908945
Topological Polar Surface Area32.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity292
Isotope Atom Count11
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes