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CAS No. : | 89381-08-8 | MDL No. : | MFCD14525749 |
Formula : | C5H12ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BFPCWNJLKUBDAR-UHFFFAOYSA-N |
M.W : | 121.61 | Pubchem ID : | 21916080 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 33.71 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.93 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.56 |
Log Po/w (WLOGP) : | 1.48 |
Log Po/w (MLOGP) : | 1.14 |
Log Po/w (SILICOS-IT) : | 0.96 |
Consensus Log Po/w : | 1.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.44 |
Solubility : | 4.37 mg/ml ; 0.0359 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.72 |
Solubility : | 2.34 mg/ml ; 0.0192 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.82 |
Solubility : | 18.3 mg/ml ; 0.151 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
With N-ethyl-N,N-diisopropylamine In isopropyl alcohol at 97℃; for 85h; | Synthesis of compound M-3: An 80 L jacketed reactor with glass bottom is equipped with two single-channel chart recorders and a thermal control unit. Nitrogen gas is applied to the reactor for 75 mins, and then isopropanol, M-1, M-2 and diisopropylethylamine is added in the reactor. The batch temperature is adjusted to 97 ± 5°C and the reactor contents are stirred for 85 hours. The batch material is sampled for HPLC analysis. The batch temperature is adjusted to 20 ± 5°C and the batch material is stirred overnight. Pure water is added in the reactor over about 30 mins. When the batch temperature is at 20 ± 5°C, methyl tert- butyl ether is added to the reactor and the contents are stirred for 25 mins. The layers are separated and the aqueous phase is extracted with MTBE. The organic layer is washed with pure water and then distilled to a volume of 5.5 L under vacuum while maintaining the batch temperature LC-MS[M+H+]: 379.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 85 h / 97 °C 2.1: potassium carbonate / water; ethanol / 1 h 2.2: 20 h / 40 - 58 °C |
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