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CAS No. : | 133696-21-6 | MDL No. : | MFCD30541795 |
Formula : | C6H12ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZRVKITWJAUZNSB-TYSVMGFPSA-N |
M.W : | 181.62 | Pubchem ID : | 13989546 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 45.46 |
TPSA : | 69.56 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) : | -8.83 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -2.01 |
Log Po/w (WLOGP) : | -0.39 |
Log Po/w (MLOGP) : | -2.71 |
Log Po/w (SILICOS-IT) : | -0.44 |
Consensus Log Po/w : | -1.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.37 |
Solubility : | 422.0 mg/ml ; 2.32 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.07 |
Solubility : | 2150.0 mg/ml ; 11.9 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.36 |
Solubility : | 421.0 mg/ml ; 2.32 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.35 |
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: |
* 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 |
---|---|---|
92% | With hydrogenchloride for 2h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 29 percent / sodium azide / dimethylsulfoxide / 12 h / 100 °C 2: 1) DMSO, oxalyl chloride 2) triethylamine / 1) CH2Cl2, -50 deg C, 1 h, 2) -50 deg C to rt, 1.5 h 3: 68 percent / CH2Cl2 / 24 h / Heating 4: 92 percent / 6 N HCl / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 1) DMSO, oxalyl chloride 2) triethylamine / 1) CH2Cl2, -50 deg C, 1 h, 2) -50 deg C to rt, 1.5 h 2: 68 percent / CH2Cl2 / 24 h / Heating 3: 92 percent / 6 N HCl / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 68 percent / CH2Cl2 / 24 h / Heating 2: 92 percent / 6 N HCl / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: triethylamine / tetrahydrofuran / 0.25 h / Ambient temperature 2: 1) n-Bu4NBr, ZnBr2 2) n-Bu4NF / 1) ether, -50 deg C to rt, 2 h, 2) THF, rt, 12 h 3: 29 percent / sodium azide / dimethylsulfoxide / 12 h / 100 °C 4: 1) DMSO, oxalyl chloride 2) triethylamine / 1) CH2Cl2, -50 deg C, 1 h, 2) -50 deg C to rt, 1.5 h 5: 68 percent / CH2Cl2 / 24 h / Heating 6: 92 percent / 6 N HCl / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 1) n-Bu4NBr, ZnBr2 2) n-Bu4NF / 1) ether, -50 deg C to rt, 2 h, 2) THF, rt, 12 h 2: 29 percent / sodium azide / dimethylsulfoxide / 12 h / 100 °C 3: 1) DMSO, oxalyl chloride 2) triethylamine / 1) CH2Cl2, -50 deg C, 1 h, 2) -50 deg C to rt, 1.5 h 4: 68 percent / CH2Cl2 / 24 h / Heating 5: 92 percent / 6 N HCl / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With hydrogenchloride; water for 18h; Reflux; |
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