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Acebutolol-d7

CAT: 0572-TRC-A123803-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A123803-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2701782-36-5
Synonyms
Acebutolol-d7; (±)-Acebutolol-d7 (iso-propyl-d7); Acebutolol-D7 (N-isopropyl-D7); N-[3-Acetyl-4-[2-hydroxy-3-[[1-(methyl-d3)ethyl-1,2,2,2-d4]amino]propoxy]phenyl]butanamide
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])C([2H])(NCC(O)COc1ccc(NC(=O)CCC)cc1C(=O)C)C([2H])([2H])[2H]
Molecular Formula
C18 D7 H21 N2 O4
Molecular Weight
343.4691
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)/i2D3,3D3,12D
Additionnal Information
IUPAC name: N-[3-acetyl-4-[3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenyl]butanamide
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Acebutolol-d7
CAS Number2701782-36-5
PubChem CID76974369
IUPAC NameN-[3-acetyl-4-[3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenyl]butanamide
Molecular FormulaC18H28N2O4
Molecular Weight343.5
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])([2H])C([2H])(C([2H])([2H])[2H])NCC(COC1=C(C=C(C=C1)NC(=O)CCC)C(=O)C)O
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)/i2D3,3D3,12D
InChIKey
GOEMGAFJFRBGGG-JLTHDCAWSA-N
Chemical Structure
2D Structure
2D structure of Acebutolol-d7
CAS: 2701782-36-5
CID: 76974369
Formula: C18H28N2O4
MW: 343.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight343.5
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass343.24884460
Monoisotopic Mass343.24884460
Topological Polar Surface Area87.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity400
Isotope Atom Count7
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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