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1-Oxo Colterol-d9

CAT: 0572-TRC-O849612-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O849612-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1794814-52-0
Synonyms
1-(3,4-Dihydroxyphenyl)-2-[(1,1-dimethylethyl)amino]ethanone-d9
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])C(NCC(=O)c1ccc(O)c(O)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
Molecular Formula
C12 D9 H8 N O3
Molecular Weight
232.324
InChI
InChI=1S/C12H17NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,13-15H,7H2,1-3H3/i1D3,2D3,3D3
Additionnal Information
IUPAC name: 1-(3,4-dihydroxyphenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanone
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1-Oxo Colterol-d9
CAS Number1794814-52-0
PubChem CID71751370
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanone
Molecular FormulaC12H17NO3
Molecular Weight232.32
XLogP1.5
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity247
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(=O)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C12H17NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,13-15H,7H2,1-3H3/i1D3,2D3,3D3
InChIKey
RNGOPMBKNLMANA-GQALSZNTSA-N
Chemical Structure
2D Structure
2D structure of 1-Oxo Colterol-d9
CAS: 1794814-52-0
CID: 71751370
Formula: C12H17NO3
MW: 232.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.32
XLogP31.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass232.17733412
Monoisotopic Mass232.17733412
Topological Polar Surface Area69.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity247
Isotope Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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