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gamma-Hydroxy Phenylbutazone

CAT: 0572-TRC-H940070-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H940070-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
568-76-3
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
CC(O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
Molecular Formula
C19 H20 N2 O3
Molecular Weight
324.37
InChI
InChI=1S/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,17,22H,12-13H2,1H3
Additionnal Information
IUPAC name: 4-(3-hydroxybutyl)-1,2-diphenylpyrazolidine-3,5-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-(3-Hydroxybutyl)-1,2-diphenyl-3,5-pyrazolidinedione

metabolite of phenylbutazone; RN given refers to cpd with unspecified isomeric designation

CAS Number568-76-3
PubChem CID120741
IUPAC Name4-(3-hydroxybutyl)-1,2-diphenylpyrazolidine-3,5-dione
Molecular FormulaC19H20N2O3
Molecular Weight324.4
XLogP1.6
Topological Polar Surface Area60.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity420
SMILES
CC(CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O
InChI
InChI=1S/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,17,22H,12-13H2,1H3
InChIKey
PPJYQSFRNGSEBH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3-Hydroxybutyl)-1,2-diphenyl-3,5-pyrazolidinedione
CAS: 568-76-3
CID: 120741
Formula: C19H20N2O3
MW: 324.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.4
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass324.14739250
Monoisotopic Mass324.14739250
Topological Polar Surface Area60.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity420
Isotope Atom Count0
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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