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DA 3505

CAT: 0013-GTR19194856-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19194856-02Size:50 mg
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Description
DA 3505 is a metabolite of the anti-inflammatory drug feprazone. It is used in pharmacokinetic and metabolic studies, with HPLC detection possible at 0.1 μg/mL for feprazone and 0.2 μg/mL for this metabolite in plasma, while TLC can quantify both down to approximately 0.5 μg/mL.
CAS Number
77165-71-0
Smiles
O=C1N (N (C (=O) C1CC=C (CO) C) C2=CC=CC=C2) C3=CC=CC=C3
Molecular Formula
C20H20N2O3
Molecular Weight
336.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DA 3505

feprazone metabolite; RN given refers to cpd without isomeric designation; structure given in first source

CAS Number77165-71-0
PubChem CID6376897
IUPAC Name4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1,2-diphenylpyrazolidine-3,5-dione
Molecular FormulaC20H20N2O3
Molecular Weight336.4
XLogP1.9
Topological Polar Surface Area60.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity483
SMILES
C/C(=C\CC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)/CO
InChI
InChI=1S/C20H20N2O3/c1-15(14-23)12-13-18-19(24)21(16-8-4-2-5-9-16)22(20(18)25)17-10-6-3-7-11-17/h2-12,18,23H,13-14H2,1H3/b15-12+
InChIKey
MOKPRIJKDCGLKJ-NTCAYCPXSA-N
Chemical Structure
2D Structure
2D structure of DA 3505
CAS: 77165-71-0
CID: 6376897
Formula: C20H20N2O3
MW: 336.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.4
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass336.14739250
Monoisotopic Mass336.14739250
Topological Polar Surface Area60.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity483
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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