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Rafoxanide-13C6

CAT: 0572-TRC-R073502-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R073502-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1353867-98-7
Hazard Statement
May cause damage to organs through prolonged or repeated exposure
Purity
>95% (HPLC)
Smiles
O[13c]1[13c](I)[13cH][13c](I)[13cH][13c]1C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2
Molecular Formula
13C6 C13 H11 Cl2 I2 N O3
Molecular Weight
631.97
InChI
InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)/i7+1,8+1,11+1,14+1,16+1,18+1
Additionnal Information
IUPAC name: N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodo-(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-triene-1-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Rafoxanide-13C6
CAS Number1353867-98-7
PubChem CID71312603
IUPAC NameN-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxamide
Molecular FormulaC19H11Cl2I2NO3
Molecular Weight631.96
XLogP7
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity507
SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)[13C]3=[13C]([13C](=[13CH][13C](=[13CH]3)I)I)O)Cl)Cl
InChI
InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)/i7+1,8+1,11+1,14+1,16+1,18+1
InChIKey
NEMNPWINWMHUMR-QBPDDYRQSA-N
Chemical Structure
2D Structure
2D structure of Rafoxanide-13C6
CAS: 1353867-98-7
CID: 71312603
Formula: C19H11Cl2I2NO3
MW: 631.96
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.96
XLogP37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass630.84067
Monoisotopic Mass630.84067
Topological Polar Surface Area58.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity507
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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