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CAS No. : | 859850-90-1 | MDL No. : | MFCD07772861 |
Formula : | C13H17N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NNYDAONDPGWBRI-UHFFFAOYSA-N |
M.W : | 215.29 | Pubchem ID : | 7164647 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 71.67 |
TPSA : | 30.27 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) : | -10.61 cm/s |
Log Po/w (iLOGP) : | 2.68 |
Log Po/w (XLOGP3) : | -4.22 |
Log Po/w (WLOGP) : | 0.39 |
Log Po/w (MLOGP) : | 1.05 |
Log Po/w (SILICOS-IT) : | 1.84 |
Consensus Log Po/w : | 0.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.34 |
Solubility : | 4690.0 mg/ml ; 21.8 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 4.19 |
Solubility : | 3350000.0 mg/ml ; 15600.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -3.06 |
Solubility : | 0.186 mg/ml ; 0.000863 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.78 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
70% | Stage #1: With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane at 20℃; Stage #2: With sodium carbonate In dichloromethane; water |
Preparation 14: 1-[3-(4-WlethyI-piperazin-1-ylmethyl)-phenyI]-ethanone; STEP A; A mixture of 3-formyl-benzonitrile (1.5 g, 11.45 mmol), N-methyl piperazine (1.49 g, 14.9 mmol) and NaBH(OAc)3 (3.63 g, 17.18 mmol) in DCM (75 ml) and CH3COOH (0.851 ml, 14.9 mmol) was stirred overnight at room temperature, then diluted with DCM and washed with 1 M Na2CO3. The organic phase was dried over Na2SO4 and evaporated in vacuo. The crude mixture was purified by column chromatography (eluent: DCM/MeOH/NH4OH 97:3:0.5) to give 1.7 g of 3-(4- methyl-piperazin-1-ylmethyl)-benzonitrile. Y= 70percent |
70% | Stage #1: With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane at 20℃; Stage #2: With sodium carbonate In dichloromethane; water |
STEP A A mixture of 3-formyl-benzonitrile (1.5 g, 11.45 mmol), N-methyl piperazine (1.49 g, 14.9 mmol) and NaBH(OAc)3 (3.63 g, 17.18 mmol) in DCM (75 ml) and AcOH (0.851 ml, 14.9 mmol) was stirred at RT overnight and then diluted with DCM and washed with 1 M Na2CO3. The organic phase was dried over Na2SO4 and evaporated under vacuum. The crude product was purified by column chromatography (eluent: DCM/MeOH/NH4OH 97:3:0.5) to give 3-(4-methyl-piperazin-1-yl-methyl)-benzonitrile (1.7 g). Y=70percent |
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