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CAS No. : | 80567-66-4 | MDL No. : | MFCD09748564 |
Formula : | C8H7NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BOKIESUSRKISCV-UHFFFAOYSA-N |
M.W : | 181.21 | Pubchem ID : | 12770878 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.94 |
TPSA : | 70.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 1.78 |
Log Po/w (XLOGP3) : | 1.65 |
Log Po/w (WLOGP) : | 1.6 |
Log Po/w (MLOGP) : | 1.03 |
Log Po/w (SILICOS-IT) : | 3.25 |
Consensus Log Po/w : | 1.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.49 |
Solubility : | 0.584 mg/ml ; 0.00322 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.74 |
Solubility : | 0.329 mg/ml ; 0.00182 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.0 |
Solubility : | 0.18 mg/ml ; 0.000991 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.39 |
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: |
* 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 |
---|---|---|
83% | With aluminum (III) chloride In dichloromethane | |
With aluminum (III) chloride In dichloromethane at 5 - 20℃; for 2h; | 5.i Example 5; 4-hydroxy-7-((1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexyl]amino}ethyl)-1,3-benzothiazol-2(3H)-one formate; (i) 7-acetyl-4-methoxy-1,3-benzothiazol-2(3H)-one A solution of 4-methoxy-1, 3-benzothiazol-2 (3H) -one (DE 3017977 A1) (1.92g) in dry [DICHLOROMETHANE] (50ml) was [COOLED TO ~5C] under nitrogen. Acetyl chloride (1. [43MOI)] and aluminium chloride (3.43g) were added in one portion, and stirred for 2h at RT. The reaction was quenched carefully with water, followed by addition of 2N HCI and dichloromethane. The aqueous layer was extracted with [DICHLOROMETHANE,] and the combined organic layers were washed with brine and dried (Na2SO4) and evaporated in vacuo to give the title compound (1.92g). LCMS RT=2.50min |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C 4: phenyltrimethylammonium tribromide / tetrahydrofuran / 65 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C 4: phenyltrimethylammonium tribromide / tetrahydrofuran / 65 °C 5: borane-THF; (1R,2S)-1-Amino-2-indanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C 4: phenyltrimethylammonium tribromide / tetrahydrofuran / 65 °C 5: borane-THF; (1R,2S)-1-Amino-2-indanol 6: sodium azide; sodium iodide / dimethyl sulfoxide / 65 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C 4: phenyltrimethylammonium tribromide / tetrahydrofuran / 65 °C 5: borane-THF; (1R,2S)-1-Amino-2-indanol 6: sodium azide; sodium iodide / dimethyl sulfoxide / 65 °C 7: palladium on carbon; hydrogen / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C 4: phenyltrimethylammonium tribromide / tetrahydrofuran / 65 °C 5: borane-THF; (1R,2S)-1-Amino-2-indanol 6: sodium azide; sodium iodide / dimethyl sulfoxide / 65 °C 7: palladium on carbon; hydrogen / ethanol 8: sodium cyanoborohydride; acetic acid / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: aluminum (III) chloride / dichloromethane 2: hydrogen bromide / water / Reflux 3: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 65 °C |
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