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Oxyphenbutazone-d9

CAT: 0572-TRC-O876952-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O876952-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189693-23-9
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
Molecular Formula
C19 2H9 H11 N2 O3
Molecular Weight
333.43
InChI
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/i1D3,2D2,3D2,9D2
Additionnal Information
IUPAC name: 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Oxyphenbutazone-d9
CAS Number1189693-23-9
PubChem CID46782667
IUPAC Name1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione
Molecular FormulaC19H20N2O3
Molecular Weight333.4
XLogP2.7
Topological Polar Surface Area60.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity454
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/i1D3,2D2,3D2,9D2
InChIKey
HFHZKZSRXITVMK-ZNZAITRCSA-N
Chemical Structure
2D Structure
2D structure of Oxyphenbutazone-d9
CAS: 1189693-23-9
CID: 46782667
Formula: C19H20N2O3
MW: 333.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight333.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass333.20388322
Monoisotopic Mass333.20388322
Topological Polar Surface Area60.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity454
Isotope Atom Count9
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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