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Secnidazole hemihydrate

CAT: 0013-GTR19220520-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19220520-01Size:50 mg
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Description
Secnidazole hemihydrate is an oral azole antibiotic that disrupts quorum sensing in pathogens like Pseudomonas aeruginosa by inhibiting acylhomoserine lactones. It demonstrates broad-spectrum in vitro activity against anaerobic bacteria and is used in research models for amoebiasis, giardiasis, and bacterial vaginosis.
CAS Number
227622-73-3
Field of Research
Infectious Disease & Virology, Pharmacology & Drug Discovery
Smiles
O=[N+] (C1=CN=C (C) N1CC (O) C) [O-].O
Molecular Formula
C7H13N3O4
Molecular Weight
203.20
Storage Conditions
-20°C
Notes
For research use only.

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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