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(±) -Penbutolol-d9

CAT: 0804-HY-116790BS-01Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-116790BS-01Size:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(±) -Penbutolol-d9 is the deuterium labeled (±) -Penbutolol[1].
CAS Number
1346747-40-7
Product Name Alternative
(Rac) -Penbutolol-d9; (±) -Isopenbutolol-d9
UNSPSC
12352005
Target
5-HT Receptor; Adrenergic Receptor; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
GPCR/G Protein; Neuronal Signaling; Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
OC(CNC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])COC1=CC=CC=C1C2CCCC2
Molecular Formula
C18H20D9NO2
Molecular Weight
300.48
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

rac Penbutolol-d9
CAS Number1346747-40-7
PubChem CID71751482
IUPAC Name1-(2-cyclopentylphenoxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-2-ol
Molecular FormulaC18H29NO2
Molecular Weight300.5
XLogP4.2
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge0
Complexity294
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(COC1=CC=CC=C1C2CCCC2)O
InChI
InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/i1D3,2D3,3D3
InChIKey
KQXKVJAGOJTNJS-GQALSZNTSA-N
Chemical Structure
2D Structure
2D structure of rac Penbutolol-d9
CAS: 1346747-40-7
CID: 71751482
Formula: C18H29NO2
MW: 300.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.5
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass300.276319881
Monoisotopic Mass300.276319881
Topological Polar Surface Area41.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity294
Isotope Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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