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Valdecoxib-13C2,15N

CAT: 0572-TRC-V090002-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V090002-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189428-23-6
Hazard Statement
Suspected of damaging fertility or the unborn child.
Purity
>95% (HPLC)
Smiles
[13CH3][13c]1o[15n]c(c2ccccc2)c1c3ccc(cc3)S(=O)(=O)N
Molecular Formula
13C2 C14 H14 15N N O3 S
Molecular Weight
317.34
InChI
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)/i1+1,11+1,18+1
Additionnal Information
IUPAC name: 4-(5-(1^{13}C)methyl-3-phenyl-(5^{13}C,2^{15}N)1,2-oxazol-4-yl)benzenesulfonamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Valdecoxib-13C2,15N
CAS Number1189428-23-6
PubChem CID46783221
IUPAC Name4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
Molecular FormulaC16H14N2O3S
Molecular Weight317.34
XLogP2.6
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity462
SMILES
[13CH3][13C]1=C(C(=[15N]O1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)/i1+1,11+1,18+1
InChIKey
LNPDTQAFDNKSHK-LQFUBYOBSA-N
Chemical Structure
2D Structure
2D structure of Valdecoxib-13C2,15N
CAS: 1189428-23-6
CID: 46783221
Formula: C16H14N2O3S
MW: 317.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight317.34
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass317.07625805
Monoisotopic Mass317.07625805
Topological Polar Surface Area94.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity462
Isotope Atom Count3
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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