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Chloramphenicol-13C6

CAT: 0572-TRC-C325032-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C325032-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217706-02-9
Synonyms
Chloramphenicol-13C6; Chloramphenicol-13C6 (phenyl 13C6)
Hazard Statement
May be harmful if swallowed.
Smiles
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)[N+](=O)[O-]
Molecular Formula
13C6 C5 H12 Cl2 N2 O5
Molecular Weight
329.09
InChI
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1/i1+1,2+1,3+1,4+1,6+1,7+1
Additionnal Information
IUPAC name: 2,2-dichloro-N-[(1S,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)propan-2-yl]acetamide
Shipping Conditions
Room Temperature

Chemical Information

Chloramphenicol-13C6
CAS Number1217706-02-9
PubChem CID45038608
IUPAC Name2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)propan-2-yl]acetamide
Molecular FormulaC11H12Cl2N2O5
Molecular Weight329.08
XLogP1.1
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count20
Formal Charge0
Complexity342
SMILES
[13CH]1=[13CH][13C](=[13CH][13CH]=[13C]1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
InChI
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1/i1+1,2+1,3+1,4+1,6+1,7+1
InChIKey
WIIZWVCIJKGZOK-BNKGHQRYSA-N
Chemical Structure
2D Structure
2D structure of Chloramphenicol-13C6
CAS: 1217706-02-9
CID: 45038608
Formula: C11H12Cl2N2O5
MW: 329.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.08
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass328.0324559
Monoisotopic Mass328.0324559
Topological Polar Surface Area115 Ų
Heavy Atom Count20
Formal Charge0
Complexity342
Isotope Atom Count6
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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