Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 1373503-66-2 | MDL No. : | MFCD21602014 |
Formula : | C8H16Cl2F2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KACPIXHEWFBPBD-UHFFFAOYSA-N |
M.W : | 249.13 | Pubchem ID : | 71464189 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 63.94 |
TPSA : | 15.27 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.09 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.44 |
Log Po/w (WLOGP) : | 2.37 |
Log Po/w (MLOGP) : | 1.81 |
Log Po/w (SILICOS-IT) : | 1.67 |
Consensus Log Po/w : | 1.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.86 |
Solubility : | 0.347 mg/ml ; 0.00139 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.4 |
Solubility : | 0.983 mg/ml ; 0.00395 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.8 |
Solubility : | 3.95 mg/ml ; 0.0158 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
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 |
---|---|---|
19% | With N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 120℃; for 2h; | 207.3 Step 3: Synthesis of 3-bromo-4-[4-(3,3-difluoroazetidin-1-yl)-1-piperidyl]pyridine To a solution of 4-(3,3-difluoroazetidin-1-yl)piperidine hydrochloric acid salt (400 mg, 1.9 mmol) and 3-bromo-4-fluoro-pyridine (331 mg, 1.9 mmol) in N,N-dimethylacetamide (15 mL) was added N,N-diisopropylethylamine (1.22 g, 9.4 mmol) at room temperature. The resulting mixture was stirred at 120 °C for 2 hours and then cooled to room temperature. Purification via reverse phase column chromatography (acetonitrile/water) afforded the title compound as a yellow solid. Yield: 130 mg, 19%. LCMS (ESI) m/z: 332.2 (M+H). |
19% | With N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 120℃; for 2h; | 207.3 Step 3: Synthesis of 3-bromo-4-[4-(3,3-difluoroazetidin-1-yl)-1-piperidyl]pyridine To a solution of 4-(3,3-difluoroazetidin-1-yl)piperidine hydrochloric acid salt (400 mg, 1.9 mmol) and 3-bromo-4-fluoro-pyridine (331 mg, 1.9 mmol) in N,N-dimethylacetamide (15 mL) was added N,N-diisopropylethylamine (1.22 g, 9.4 mmol) at room temperature. The resulting mixture was stirred at 120 °C for 2 hours and then cooled to room temperature. Purification via reverse phase column chromatography (acetonitrile/water) afforded the title compound as a yellow solid. Yield: 130 mg, 19%. LCMS (ESI) m/z: 332.2 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With hydrogenchloride In lithium hydroxide monohydrate; ethyl acetate at 20℃; for 2h; | 207.2 Step 2: Synthesis of 4-(3,3-difluoroazetidin-1-yl)piperidine hydrochloric acid salt To a solution of tert-butyl 4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate (500 mg, 1.8 mmol) in ethyl acetate (20 mL) was added 2 M hydrogen chloride in ethyl acetate (9 mL, 18 mmol). The resulting mixture was stirred at room temperature for 2 hours and then filtered. The solid was collected and dried in air to afford the title compound as a white solid. Yield: 450 mg, 94%.1H NMR (DMSO-d6, 400 MHz): δ 8.93 (s, 1H), 4.75 (s, 4H), 3.52-3.66 (m, 1H), 3.37-3.46 (m, 2H), 2.74-2.86 (m, 2H), 2.06-2.14 (m, 2H), 1.75-1.91 (m, 2H). |
94% | With hydrogenchloride In lithium hydroxide monohydrate; ethyl acetate at 20℃; for 2h; | 207.2 Step 2: Synthesis of 4-(3,3-difluoroazetidin-1-yl)piperidine hydrochloric acid salt To a solution of tert-butyl 4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate (500 mg, 1.8 mmol) in ethyl acetate (20 mL) was added 2 M hydrogen chloride in ethyl acetate (9 mL, 18 mmol). The resulting mixture was stirred at room temperature for 2 hours and then filtered. The solid was collected and dried in air to afford the title compound as a white solid. Yield: 450 mg, 94%.1H NMR (DMSO-d6, 400 MHz): δ 8.93 (s, 1H), 4.75 (s, 4H), 3.52-3.66 (m, 1H), 3.37-3.46 (m, 2H), 2.74-2.86 (m, 2H), 2.06-2.14 (m, 2H), 1.75-1.91 (m, 2H). |
[ 1201694-15-6 ]
1-(2-Fluoroethyl)piperidin-4-amine dihydrochloride
Similarity: 0.76
[ 496807-97-7 ]
3,3-Difluoropiperidine hydrochloride
Similarity: 0.72
[ 163457-23-6 ]
3,3-Difluoropyrrolidine hydrochloride
Similarity: 0.65
[ 144230-52-4 ]
4,4-Difluoropiperidine hydrochloride
Similarity: 0.64
[ 288315-03-7 ]
3,3-Difluoroazetidine hydrochloride
Similarity: 0.64
[ 1201694-15-6 ]
1-(2-Fluoroethyl)piperidin-4-amine dihydrochloride
Similarity: 0.76
[ 496807-97-7 ]
3,3-Difluoropiperidine hydrochloride
Similarity: 0.72
[ 135906-03-5 ]
Endo-9-Methyl-9-azabicyclo[3.3.1]nonan-3-amine dihydrochloride
Similarity: 0.67
[ 172281-90-2 ]
N,N-Dimethylpiperidin-4-amine hydrochloride
Similarity: 0.67
[ 4876-59-9 ]
4-(Dimethylamino)piperidine dihydrochloride
Similarity: 0.67
[ 288315-03-7 ]
3,3-Difluoroazetidine hydrochloride
Similarity: 0.64
[ 1093066-74-0 ]
tert-Butyl 4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
Similarity: 0.55
[ 1588441-26-2 ]
7-Methyl-2,7-diazaspiro[3.5]nonane dihydrochloride
Similarity: 0.53
[ 1610028-42-6 ]
2-Methyl-2,7-diazaspiro[3.5]nonane dihydrochloride
Similarity: 0.53
[ 617718-46-4 ]
3-Fluoroazetidine hydrochloride
Similarity: 0.52
[ 1201694-15-6 ]
1-(2-Fluoroethyl)piperidin-4-amine dihydrochloride
Similarity: 0.76
[ 496807-97-7 ]
3,3-Difluoropiperidine hydrochloride
Similarity: 0.72
[ 172281-90-2 ]
N,N-Dimethylpiperidin-4-amine hydrochloride
Similarity: 0.67
[ 4876-59-9 ]
4-(Dimethylamino)piperidine dihydrochloride
Similarity: 0.67
[ 4983-39-5 ]
4-(Pyrrolidin-1-yl)piperidine dihydrochloride
Similarity: 0.65