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Acebutolol-d5

CAT: 0572-TRC-A123802-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A123802-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189500-68-2
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[2H]C([2H])(NC(C)C)C([2H])(O)C([2H])([2H])Oc1ccc(NC(=O)CCC)cc1C(=O)C
Molecular Formula
C18H23D5N2O4
Molecular Weight
341.46
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Acebutolol-d5
CAS Number1189500-68-2
PubChem CID45038074
IUPAC NameN-[3-acetyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
Molecular FormulaC18H28N2O4
Molecular Weight341.5
XLogP1.7
Topological Polar Surface Area87.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count24
Formal Charge0
Complexity400
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=C(C=C(C=C1)NC(=O)CCC)C(=O)C)O)NC(C)C
InChI
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/i10D2,11D2,15D
InChIKey
GOEMGAFJFRBGGG-FPQCMJPGSA-N
Chemical Structure
2D Structure
2D structure of Acebutolol-d5
CAS: 1189500-68-2
CID: 45038074
Formula: C18H28N2O4
MW: 341.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.5
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass341.23629111
Monoisotopic Mass341.23629111
Topological Polar Surface Area87.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity400
Isotope Atom Count5
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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