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Bufuralol-d9 Hydrochloride

CAT: 0572-TRC-B689542-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B689542-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1173023-51-2
Synonyms
α-[[(1,1-Dimethylethyl)-amino]methyl]-7-ethyl-2-benzofuranmethanol-d9; Ro-3-4787-d9; Angium-d9;
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
OC(CNC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(O1)=CC2=C1C(CC)=CC=C2.Cl
Molecular Formula
C16H15D9ClNO2
Molecular Weight
306.88
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Bufuralol-d9 Hydrochloride
CAS Number1173023-51-2
PubChem CID45038471
IUPAC Name1-(7-ethyl-1-benzofuran-2-yl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride
Molecular FormulaC16H24ClNO2
Molecular Weight306.87
Topological Polar Surface Area45.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count20
Formal Charge0
Complexity287
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC2=C(O1)C(=CC=C2)CC)O.Cl
InChI
InChI=1S/C16H23NO2.ClH/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4;/h6-9,13,17-18H,5,10H2,1-4H3;1H/i2D3,3D3,4D3;
InChIKey
KJBONRGCLLBWCJ-WWMMTMLWSA-N
Chemical Structure
2D Structure
2D structure of Bufuralol-d9 Hydrochloride
CAS: 1173023-51-2
CID: 45038471
Formula: C16H24ClNO2
MW: 306.87
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass306.2060474
Monoisotopic Mass306.2060474
Topological Polar Surface Area45.4 Ų
Heavy Atom Count20
Formal Charge0
Complexity287
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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