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Pefloxacin-d3

CAT: 0572-TRC-P218312-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P218312-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2733455-58-6
Synonyms
1-Ethyl-6-fluoro-1,4-dihydro-7-[4-(methyl-d3)-1-piperazinyl]-4-oxo-3-quinolinecarboxylic acid; Pefloxacin-D3 (N-methyl-D3); Pefloxacin-d3
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])N1CCN(CC1)c2cc3N(CC)C=C(C(=O)O)C(=O)c3cc2F
Molecular Formula
C17 D3 H17 F N3 O3
Molecular Weight
336.376
InChI
InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/i2D3
Additionnal Information
IUPAC name: 1-ethyl-6-fluoro-4-oxo-7-[4-(trideuteriomethyl)piperazin-1-yl]quinoline-3-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

Pefloxacin-d3
CAS Number2733455-58-6
PubChem CID131709124
IUPAC Name1-ethyl-6-fluoro-4-oxo-7-[4-(trideuteriomethyl)piperazin-1-yl]quinoline-3-carboxylic acid
Molecular FormulaC17H20FN3O3
Molecular Weight336.38
XLogP0.3
Topological Polar Surface Area64.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity545
SMILES
[2H]C([2H])([2H])N1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC)F
InChI
InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/i2D3
InChIKey
FHFYDNQZQSQIAI-BMSJAHLVSA-N
Chemical Structure
2D Structure
2D structure of Pefloxacin-d3
CAS: 2733455-58-6
CID: 131709124
Formula: C17H20FN3O3
MW: 336.38
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.38
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass336.16769991
Monoisotopic Mass336.16769991
Topological Polar Surface Area64.1 Ų
Heavy Atom Count24
Formal Charge0
Complexity545
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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