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4-Hydroxy Phenylbutazone-d9

CAT: 0572-TRC-H940062-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H940062-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246819-23-7
Synonyms
4-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidinedione-d9; 1,2-Diphenyl-4-butyl-4-hydroxypyrazolidine-3,5-dione-d9; NSC 382672-d9;
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1(O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
Molecular Formula
C19H11D9N2O3
Molecular Weight
333.43
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Hydroxy Phenylbutazone-d9
CAS Number1246819-23-7
PubChem CID71748980
IUPAC Name4-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1,2-diphenylpyrazolidine-3,5-dione
Molecular FormulaC19H20N2O3
Molecular Weight333.4
XLogP3.5
Topological Polar Surface Area60.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity431
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O
InChI
InChI=1S/C19H20N2O3/c1-2-3-14-19(24)17(22)20(15-10-6-4-7-11-15)21(18(19)23)16-12-8-5-9-13-16/h4-13,24H,2-3,14H2,1H3/i1D3,2D2,3D2,14D2
InChIKey
VTEBWXHYBNAYKI-ABVHXWLASA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxy Phenylbutazone-d9
CAS: 1246819-23-7
CID: 71748980
Formula: C19H20N2O3
MW: 333.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight333.4
XLogP33.5
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
Complexity431
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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