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Diclofenac-13C6

CAT: 0572-TRC-D436449-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D436449-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1261393-71-8
Synonyms
2-[(2,6-Dichlorophenyl)amino]-benzene-1,2,3,4,5,6-13C6-Acetic Acid
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
ClC1=CC=CC(Cl)=C1N[13C]2=[13C](CC(O)=O)[13C]([H])=[13C]([H])[13C]([H])=[13C]2[H]
Molecular Formula
C813C6H11Cl2NO2
Molecular Weight
302.1
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Diclofenac13C6
CAS Number1261393-71-8
PubChem CID49849379
IUPAC Name2-[6-(2,6-dichloroanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]acetic acid
Molecular FormulaC14H11Cl2NO2
Molecular Weight302.10
XLogP4.4
Topological Polar Surface Area49.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity304
SMILES
C1=CC(=C(C(=C1)Cl)N[13C]2=[13CH][13CH]=[13CH][13CH]=[13C]2CC(=O)O)Cl
InChI
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/i1+1,2+1,4+1,7+1,9+1,12+1
InChIKey
DCOPUUMXTXDBNB-PWMXWAJOSA-N
Chemical Structure
2D Structure
2D structure of Diclofenac13C6
CAS: 1261393-71-8
CID: 49849379
Formula: C14H11Cl2NO2
MW: 302.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.10
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass301.0368130
Monoisotopic Mass301.0368130
Topological Polar Surface Area49.3 Ų
Heavy Atom Count19
Formal Charge0
Complexity304
Isotope Atom Count6
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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Alternative Products

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HY-15036S1Diclofenac-13C6
CS-EK-00123[Ring-13C6]-Diclofenac
HY-W739894SDiclofenac metabolite-13C6
HY-W747879Diclofenac Amide-13C6
HY-15037S2Diclofenac-13C6 (sodium)
sc-2170534'-Hydroxy Diclofenac-13C6
AR-D06918-01Diclofenac-13C6 Sodium Salt
FH171301-014’-Hydroxy diclofenac-13C6
HY-15037S-01Diclofenac-13C6 (sodium heminonahydrate)
HY-137222S4',5-Dihydroxy Diclofenac-13C6

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