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Secnidazole hemihydrate

CAT: 0931-T75308-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T75308-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
227622-73-3
Target
Parasite, Others, Antibacterial, Antibiotic
Related Pathways
Microbiology/Virology, Others
Bioactivity
Secnidazole hemihydrate (RP-14539), an orally ingestible azole derivative antibiotic and imidazole-based Serratia marcescens virulence suppressor, analogously inhibits acylhomoserine lactones, mitigating Pseudomonas aeruginosa pathogenicity through quorum sensing (QS) disruption. This compound exhibits broad-spectrum antimicrobial efficacy against numerous anaerobic Gram-negative and Gram-positive bacteria in vitro. Its therapeutic application spans the study and treatment of ailments including amoebiasis, giardiasis, and bacterial vaginitis [1] [2] [3].
Smiles
O=[N+](C1=CN=C(C)N1CC(O)C)[O-].O
Molecular Formula
C7H13N3O4
Molecular Weight
203.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol--water (2/1)
CAS Number227622-73-3
PubChem CID71312597
IUPAC Namebis(1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol);hydrate
Molecular FormulaC14H24N6O7
Molecular Weight388.38
Topological Polar Surface Area169
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity194
SMILES
CC1=NC=C(N1CC(C)O)[N+](=O)[O-].CC1=NC=C(N1CC(C)O)[N+](=O)[O-].O
InChI
InChI=1S/2C7H11N3O3.H2O/c2*1-5(11)4-9-6(2)8-3-7(9)10(12)13;/h2*3,5,11H,4H2,1-2H3;1H2
InChIKey
LPCFEXQLJSCCMQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol--water (2/1)
CAS: 227622-73-3
CID: 71312597
Formula: C14H24N6O7
MW: 388.38
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.38
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass388.17064713
Monoisotopic Mass388.17064713
Topological Polar Surface Area169 Ų
Heavy Atom Count27
Formal Charge0
Complexity194
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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