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Celiprolol-d9 Hydrochloride

CAT: 0931-TMIJ-0426-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIJ-0426-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1215535-20-8
Target
Adrenergic Receptor, NO Synthase
Related Pathways
GPCR/G Protein, Immunology/Inflammation, Neuroscience
Bioactivity
Celiprolol-d9 Hydrochloride is a deuterated compound of Celiprolol Hydrochloride. Celiprolol Hydrochloride has a CAS number of 57470-78-7. Celiprolol hydrochloride is a cardioselective beta-1 adrenergic antagonist that has intrinsic sympathomimetic activity. It is used in the management of ANGINA PECTORIS and HYPERTENSION.
Smiles
[2H]C(C(NCC(O)COC1C=CC(NC(N(CC)CC)=O)=CC=1C(C)=O)(C([2H])([2H])[2H])C([2H])([2H])[2H])([2H])[2H].Cl
Molecular Formula
C20H25D9ClN3O4
Molecular Weight
425.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Celiprolol-d9 Hydrochloride
CAS Number1215535-20-8
PubChem CID57369267
IUPAC Name3-[3-acetyl-4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-1,1-diethylurea;hydrochloride
Molecular FormulaC20H34ClN3O4
Molecular Weight425.0
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count28
Formal Charge0
Complexity474
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(COC1=C(C=C(C=C1)NC(=O)N(CC)CC)C(=O)C)O.Cl
InChI
InChI=1S/C20H33N3O4.ClH/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6;/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26);1H/i4D3,5D3,6D3;
InChIKey
VKJHTUVLJYWAEY-SBYXYGIXSA-N
Chemical Structure
2D Structure
2D structure of Celiprolol-d9 Hydrochloride
CAS: 1215535-20-8
CID: 57369267
Formula: C20H34ClN3O4
MW: 425.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass424.2802750
Monoisotopic Mass424.2802750
Topological Polar Surface Area90.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity474
Isotope Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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