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CAS No. : | 1527518-33-7 | MDL No. : | MFCD28393174 |
Formula : | C7H4N2O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NEKNKGJIFDPCPB-UHFFFAOYSA-N |
M.W : | 196.18 g/mol | Pubchem ID : | 135741869 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.2 |
TPSA : | 111.29 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) : | -7.32 cm/s |
Log Po/w (iLOGP) : | 0.46 |
Log Po/w (XLOGP3) : | 0.25 |
Log Po/w (WLOGP) : | 0.68 |
Log Po/w (MLOGP) : | 0.15 |
Log Po/w (SILICOS-IT) : | 2.15 |
Consensus Log Po/w : | 0.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.66 |
Solubility : | 4.29 mg/ml ; 0.0219 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.15 |
Solubility : | 1.4 mg/ml ; 0.00712 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.88 |
Solubility : | 2.57 mg/ml ; 0.0131 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.21 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
With thionyl chloride; N,N-dimethyl-formamide at 100℃; for 2h; | 38.1 4-Chloro-thieno[3,2-d]pyrimidine-7-carbonyl chloride 4-Hydroxy-thieno[3,2-d]pyrimidine-7-carboxylic acid (500 mg) and a catalytic amount of Ν,Ν-dimethylformamide were added to thionyl chloride (10 mL), heated to 100°C, and stirred for 2 hrs. The reaction mixture was cooled to room temperature, vacuum distilled, and subjected to azeotropic distillation with toluene. The distillate was dried and used in a subsequent step without purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: triethylamine / dichloromethane / 4 h / 20 - 35 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: triethylamine / dichloromethane / 4 h / 20 - 35 °C 3: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 16 h / 100 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 25 °C 3: ammonia / isopropyl alcohol / 16 h / 100 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 25 °C 3: ammonia / isopropyl alcohol / 16 h / 100 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: triethylamine / dichloromethane / 4 h / 20 - 35 °C 3: isopropyl alcohol / 16 h / 100 °C / Sealed tube |
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