| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| 10mg |
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| 50mg |
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| Other Sizes |
| References | |
|---|---|
| Additional Infomation |
CRS3123 has been used in research trials investigating the treatment of Clostridium difficile infection and Clostridium difficile colitis.
|
| Molecular Formula |
C19H21BR2N3O2S
|
|---|---|
| Molecular Weight |
515.264
|
| Exact Mass |
510.956
|
| CAS # |
1013915-71-3
|
| Related CAS # |
CRS3123 dihydrochloride;1013915-99-5
|
| PubChem CID |
16744283
|
| Appearance |
Off-white to light yellow solid
|
| Density |
1.7±0.1 g/cm3
|
| Boiling Point |
601.2±55.0 °C at 760 mmHg
|
| Flash Point |
317.4±31.5 °C
|
| Vapour Pressure |
0.0±1.7 mmHg at 25°C
|
| Index of Refraction |
1.711
|
| LogP |
5.38
|
| Hydrogen Bond Donor Count |
3
|
| Hydrogen Bond Acceptor Count |
6
|
| Rotatable Bond Count |
6
|
| Heavy Atom Count |
27
|
| Complexity |
579
|
| Defined Atom Stereocenter Count |
1
|
| SMILES |
BrC1=CC(=CC2=C1OCC[C@H]2NCCCNC1=CC(C2=C(C=CS2)N1)=O)Br
|
| InChi Key |
NNTYBKTXMKBRFA-CQSZACIVSA-N
|
| InChi Code |
InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1
|
| Chemical Name |
5-[3-[[(4R)-6,8-dibromo-3,4-dihydro-2H-chromen-4-yl]amino]propylamino]-4H-thieno[3,2-b]pyridin-7-one
|
| Synonyms |
CRS3123; CRS 3123; CRS-3123
|
| HS Tariff Code |
2934.99.9001
|
| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~194.84 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.87 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), Clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.9408 mL | 9.7038 mL | 19.4077 mL | |
| 5 mM | 0.3882 mL | 1.9408 mL | 3.8815 mL | |
| 10 mM | 0.1941 mL | 0.9704 mL | 1.9408 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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