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Secnidazole-d6

CAT: 0804-HY-B1118S-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B1118S-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Secnidazole-d6 is the deuterium labeled Secnidazole. Secnidazole (RP-14539; PM-185184) is an orally active azole antibiotic with a longer half-life than metronidazole. Secnidazole is against the vaginosis-associated bacteria and has the potential for bacterial vaginosis research[1].
CAS Number
1346603-27-7
Product Name Alternative
RP-14539-d6; PM-185184-d6
UNSPSC
12352005
Target
Antibiotic; Isotope-Labeled Compounds; Parasite
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Others
Field of Research
Infection
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])C([2H])(O)C([2H])(N1C([N+]([O-])=O)=CN=C1C)[2H]
Molecular Formula
C7H5D6N3O3
Molecular Weight
191.22
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Petrina MAB, et al. Susceptibility of bacterial vaginosis (BV) -associated bacteria to secnidazole compared to metronidazole, tinidazole and clindamycin. Anaerobe. 2017 Oct;47:115-119.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported
Isoform
Amebae

Chemical Information

Secnidazole-d6
CAS Number1346603-27-7
PubChem CID71752172
IUPAC Name1,1,1,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
Molecular FormulaC7H11N3O3
Molecular Weight191.22
XLogP0.2
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity194
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])N1C(=NC=C1[N+](=O)[O-])C)O
InChI
InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3/i1D3,4D2,5D
InChIKey
KPQZUUQMTUIKBP-KUMAEYKDSA-N
Chemical Structure
2D Structure
2D structure of Secnidazole-d6
CAS: 1346603-27-7
CID: 71752172
Formula: C7H11N3O3
MW: 191.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight191.22
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass191.11770170
Monoisotopic Mass191.11770170
Topological Polar Surface Area83.9 Ų
Heavy Atom Count13
Formal Charge0
Complexity194
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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