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CAS No. : | 106092-11-9 | MDL No. : | MFCD07369986 |
Formula : | C7H11N3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DRRYZHHKWSHHFT-SCSAIBSYSA-N |
M.W : | 169.25 | Pubchem ID : | 16743100 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 46.66 |
TPSA : | 93.17 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.01 cm/s |
Log Po/w (iLOGP) : | 1.32 |
Log Po/w (XLOGP3) : | 0.45 |
Log Po/w (WLOGP) : | 0.55 |
Log Po/w (MLOGP) : | 0.06 |
Log Po/w (SILICOS-IT) : | 1.64 |
Consensus Log Po/w : | 0.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.51 |
Solubility : | 5.24 mg/ml ; 0.031 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.97 |
Solubility : | 1.79 mg/ml ; 0.0106 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.45 |
Solubility : | 6.03 mg/ml ; 0.0356 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.16 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | Stage #1: With N-ethyl-N,N-diisopropylamine In propan-1-ol at 95℃; for 18 h; Inert atmosphere Stage #2: With hydrogenchloride In ethanol at 0 - 5℃; |
The resulting solids were dried under high vacuum for 2 h and then taken up in 50 mL of ethanol and cooled to between 0 and 5° C. With continuous stirring, concentrated HCl (45 mL) was slowly added to the reaction while maintaining the temperature at between 0 and 5° C., and the mixture was stirred for an additional 15 min. Methyl t-butyl ether (MTBE, 270 mL) was added to mixture, and stirring was continued for additional 1.5 h at this temperature. The mixture was filtered, washed twice with an MTBE/ethanol solution (2:1; 2*70 mL), and dried under high vacuum at room temperature for 18 h to afford 38.5 g of the di-hydrochloride salt of (R)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine (Yield: 51percent). MS calculated for C10H17N3S: 211.11. found: 212.1 [M+H]+. |
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