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Phenylbutazone-13C12

CAT: 0572-TRC-P319571-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P319571-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1325559-13-4
Synonyms
4-Butyl-1,2-diphenyl-13C12-pyrazolidine-3,5-dione
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CCCCC1C(=O)N(N([13c]2[13cH][13cH][13cH][13cH][13cH]2)C1=O)[13c]3[13cH][13cH][13cH][13cH][13cH]3
Molecular Formula
C7 H20 N2 O2
Molecular Weight
320.29
InChI
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3/i4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,15+1,16+1
Additionnal Information
IUPAC name: 4-butyl-1,2-di((1,2,3,4,5,6-13C6)phenyl)pyrazolidine-3,5-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Phenylbutazone-13C12
CAS Number1325559-13-4
PubChem CID71312581
IUPAC Name4-butyl-1,2-di((1,2,3,4,5,6-13C6)cyclohexatrienyl)pyrazolidine-3,5-dione
Molecular FormulaC19H20N2O2
Molecular Weight320.29
XLogP3.2
Topological Polar Surface Area40.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity389
SMILES
CCCCC1C(=O)N(N(C1=O)[13C]2=[13CH][13CH]=[13CH][13CH]=[13CH]2)[13C]3=[13CH][13CH]=[13CH][13CH]=[13CH]3
InChI
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3/i4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,15+1,16+1
InChIKey
VYMDGNCVAMGZFE-ZDLJAUBWSA-N
Chemical Structure
2D Structure
2D structure of Phenylbutazone-13C12
CAS: 1325559-13-4
CID: 71312581
Formula: C19H20N2O2
MW: 320.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight320.29
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass320.19273591
Monoisotopic Mass320.19273591
Topological Polar Surface Area40.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity389
Isotope Atom Count12
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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