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Robenidine-d8 (hydrochloride)

CAT: 0804-HY-B2157S-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B2157S-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Robenidine-d8 (hydrochloride) is the deuterium labeled Robenidine hydrochloride. Robenidine hydrochloride is an anticoccidial agent which is also active against MRSA and VRE with MIC50s of 8.1 and 4.7 μM, respectively.
CAS Number
1173097-77-2
UNSPSC
12352005
Hazard Statement
H302
Target
Bacterial; Parasite
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection
Field of Research
Infection
Purity
99.0
Solubility
10 mM in DMSO|DMSO : 6.25mg/mL (ultrasonic) |H2O : 1mg/mL (ultrasonic; warming; heat to 80°C)
Smiles
N=C(N/N=C/C1=C([2H])C([2H])=C(C([2H])=C1[2H])Cl)N/N=C/C2=C([2H])C([2H])=C(C([2H])=C2[2H])Cl.[H]Cl
Molecular Formula
C15H6D8Cl3N5
Molecular Weight
378.71
Precautions
H302
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Abraham RJ, et al. Robenidine Analogues as Gram-Positive Antibacterial Agents. J Med Chem. 2016 Mar 10;59 (5) :2126-38.|[3]Liu C, et al. Influence of three coccidiostats on the pharmacokinetics of florfenicol in rabbits. Exp Anim. 2015;64 (1) :73-9.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported
Isoform
Coccidia

Chemical Information

Robenidine-d8 hydrochloride
CAS Number1173097-77-2
PubChem CID71312426
IUPAC Name1,2-bis[(E)-(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride
Molecular FormulaC15H14Cl3N5
Molecular Weight378.7
Topological Polar Surface Area75.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity408
SMILES
[2H]C1=C(C(=C(C(=C1/C=N/N/C(=N/N=C/C2=C(C(=C(C(=C2[2H])[2H])Cl)[2H])[2H])/N)[2H])[2H])Cl)[2H].Cl
InChI
InChI=1S/C15H13Cl2N5.ClH/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;/h1-10H,(H3,18,21,22);1H/b19-9+,20-10+;/i1D,2D,3D,4D,5D,6D,7D,8D;
InChIKey
LTWIBTYLSRDGHP-YVXDQVGZSA-N
Chemical Structure
2D Structure
2D structure of Robenidine-d8 hydrochloride
CAS: 1173097-77-2
CID: 71312426
Formula: C15H14Cl3N5
MW: 378.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass377.081693
Monoisotopic Mass377.081693
Topological Polar Surface Area75.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity408
Isotope Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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