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[ CAS No. 1260639-98-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1260639-98-2
Chemical Structure| 1260639-98-2
Chemical Structure| 1260639-98-2
Structure of 1260639-98-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1260639-98-2 ]

CAS No. :1260639-98-2 MDL No. :MFCD15474948
Formula : C11H22N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QNGHCFVWYKWWMU-UHFFFAOYSA-N
M.W : 230.30 Pubchem ID :53396191
Synonyms :

Calculated chemistry of [ 1260639-98-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.19
TPSA : 64.79 Ų

Pharmacokinetics

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) : -7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : 0.59
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : -0.03
Consensus Log Po/w : 0.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.19
Solubility : 15.0 mg/ml ; 0.0651 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 14.1 mg/ml ; 0.0613 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.82
Solubility : 34.9 mg/ml ; 0.151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.29

Safety of [ 1260639-98-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1260639-98-2 ]

* 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.

  • Downstream synthetic route of [ 1260639-98-2 ]

[ 1260639-98-2 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 1260639-98-2 ]
  • [ 98-88-4 ]
  • 1,1-dimethylethyl 3-(methyloxy)-4-[(phenylcarbonyl)amino]-1-piperidinecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; for 4h; 20 To a solution of l,l-dimethylethyl 4-amino-3-(methyloxy)-l-piperidinecarboxylate D19 (2.85g) in DCM ( 100ml) was added triethylamine ( 5.2ml, 37.2mmol), and benzoyl chloride ( 2.2ml, 18.6mmol) at room temperature. The reaction mixture was stirred at room temperature for 4 hours. The resulting mixture was poured into water and extracted with DCM. The organic layer was dried over anhydrous MgS04, concentrated in vacuo to get the desired product D20 as an oil in 4.0g. LCMS [MH+] 335 (at) 1.56 and 1.61 min (isomers seen) ( 5 min run)
  • 2
  • [ 79099-07-3 ]
  • [ 1260639-98-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: potassium hydroxide; iodine / 2.5 h / 0 - 20 °C 2.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.33 h / 0 °C 2.2: 0 - 20 °C 3.1: hydrogenchloride / 1,4-dioxane / 50 °C 3.2: pH 10 3.3: 4 h 4.1: sodium cyanoborohydride; ammonium acetate / methanol / 4 h / 20 °C 4.2: pH 10
  • 3
  • [ 841286-80-4 ]
  • [ 1260639-98-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.33 h / 0 °C 1.2: 0 - 20 °C 2.1: hydrogenchloride / 1,4-dioxane / 50 °C 2.2: pH 10 2.3: 4 h 3.1: sodium cyanoborohydride; ammonium acetate / methanol / 4 h / 20 °C 3.2: pH 10
  • 4
  • [ 942945-28-0 ]
  • [ 1260639-98-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / 1,4-dioxane / 50 °C 1.2: pH 10 1.3: 4 h 2.1: sodium cyanoborohydride; ammonium acetate / methanol / 4 h / 20 °C 2.2: pH 10
  • 5
  • [ 1260639-98-2 ]
  • N-[3-(methyloxy)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]benzamide [ No CAS ]
  • N-[3-(methyloxy)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: triethylamine / dichloromethane / 4 h / 20 °C 2.1: hydrogenchloride / 1,4-dioxane / 20 °C 2.2: pH 10 3.1: caesium carbonate / ethanol / 2 h / 130 °C / microwave irradiation
  • 6
  • [ 1260639-98-2 ]
  • N-[3-(methyloxy)-4-piperidinyl]benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine / dichloromethane / 4 h / 20 °C 2.1: hydrogenchloride / 1,4-dioxane / 20 °C 2.2: pH 10
  • 7
  • [ 1188265-31-7 ]
  • [ 1260639-98-2 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 3-methoxy-4-oxopiperidine-1-carboxylic acid t-butyl ester With ammonium acetate; sodium cyanoborohydride In methanol at 20℃; for 4h; Stage #2: With water; sodium hydroxide 7.iv; 19 To a solution of 1,1-dimethylethyl 3-(methyloxy)-4-oxo-l-piperidinecarboxylate D18 ( 2.9g) in MeOH ( 100ml), was added sodium cyanoborohydride ( 7.9g, 126mmol) and ammonium acetate ( 9.7g, 126mmol) at .T.. The reaction mixture was stirred for 4 hours. The resulting mixture was concentrated in vacuo, dissolved in water, basified with sodium hydroxide to pHIO and extracted with DCM. The organic layer was dried over anhydrous MgS04, concentrated in vacuo to get the desired product D19 in 2.85g. LCMS [MH+] 231(at) 0.83 min ( 5 min run)
  • 8
  • [ 1260639-98-2 ]
  • [ 299918-69-7 ]
  • tert-butyl 4-(6-(1H-tetrazol-1-yl)nicotinamido)-3-methoxypiperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; triethylamine In N,N-dimethyl-formamide at 20℃; A Step A: tert-butyl 4-(6-(1H-tetrazol-1-yl)nicotinamido)-3-methoxypiperidine-1-carboxylate To a solution of cz5-4-amino-l-Boc-3-methoxy-piperidine (120 mg, 0.52 mmol), 6-(lH-tetrazol- l-yl)nicotinic acid (100 mg, 0.52 mmol), and TBTU (200 mg, 0.63 mmol) in DMF (2.6 mL) was added triethylamine (180 μ, 1.3 mmol) at RT. The reaction mixture was stirred at RT overnight. The crude was partitioned between EtOAc and saturated aq NaHC03. The aqueous layer was extracted with EtOAc (twice). The combined organic phase was washed with brine, dried over anhydrous MgS04, filtered and concentrated in vacuo. The resulting residue was purified by prep TLC (silica gel; 10% MeOH/DCM) to provide feri-butyl 4-(6-(lH-tetrazol-l-yl)nicotinamido)-3- methoxypiperidine-l-carboxylate. -NMR (CDC13, 500 MHz), δ 9.62 (s, 1H), 8.96 (s, 1H), 8.42 (m, 1H), 8.21 (m, 1H), 6.70 (br s, 1H), 4.52 (m, 1H), 4.31 (m, 2H), 4.1 1 (m, 1H), 3.48 (s, 3Η), 2.84 (m, 2Η), 1.83 (m, 2Η), 1.51 (s, 9H); LC-MS (IE, m/z): 404 [M + If.
  • 9
  • [ 1260639-98-2 ]
  • 3-methoxypiperidin-4-amine dihydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride In 1,4-dioxane at 0 - 20℃; for 2h; 1 Step 1 - Synthesis of 3-methoxypiperidin-4-amine dih drochloride: A solution of ferf-butyl 4-amino-3-methoxypiperidine-1 -carboxylate (900 mg, 3.9 mmol) in 1 ,4-dioxane (10 mL) was cooled to 0-5 °C. 4M HCI in dioxane (9 mL) was added. After stirring 2 h at room temperature the reaction mixture was concentrated under reduced pressure. The resulting crude was triturated with petroleum ether (3 x 25 mL), filtered and dried under reduced pressure to afford 3-methoxypiperidin-4-amine dihydrochloride (700 mg, crude) as an off-white solid. LS-MS (ELSD) m/z: 131 .2 (M+H).
  • 10
  • [ 1260639-98-2 ]
  • 6-bromo-N-(3-methoxy-4-piperidyl)pyridine-2-carboxamide hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine; 1-propanephosphonic acid cyclic anhydride / N,N-dimethyl-formamide / 1 h / 25 °C 2: hydrogenchloride / ethyl acetate / 1 h / 25 °C
  • 11
  • [ 1260639-98-2 ]
  • 6-bromo-N-(3-methoxy-1-methyl-4-piperidyl)pyridine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine; 1-propanephosphonic acid cyclic anhydride / N,N-dimethyl-formamide / 1 h / 25 °C 2: hydrogenchloride / ethyl acetate / 1 h / 25 °C 3: sodium tris(acetoxy)borohydride / dichloromethane; water monomer / 1 h / 25 °C
  • 12
  • [ 21190-87-4 ]
  • [ 1260639-98-2 ]
  • tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3-methoxy-piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
90.6% With 1-propanephosphonic acid cyclic anhydride; triethylamine In N,N-dimethyl-formamide at 25℃; for 1h; 16 To a solution of 6-bromopyridine-2-carboxylic acid (0.35 g, 1.73 mmol, 1 eq) in DMF (4 mL) was added TEA (876.6 mg, 8.66 mmol, 1.21 mL, 5 eq) and tert-butyl 4-amino-3-methoxy-piperidine-1-carboxylate (518.7 mg, 2.25 mmol, 1.3 eq). Then T3P (1.65 g, 2.6 mmol, 1.55 mL, 50% purity, 1.5 eq) was added to the reaction and the reaction was stirred at 25 °C for 1 h. TLC showed that the reaction was complete. The reaction mixture was diluted with H2O (50 mL). The mixture was extracted with EtOAc (2 x 50 mL), and the combined organic layers were washed with H2O (2 x 50 mL) and brine (2 x 50 mL), dried over anhydrous Na2SO4, filtered, and concentrated in vacuo to give a residue. The residue was purified by column chromatography (SiO2, PE:EtOAc =10:1 to 6:1) to afford the title compound tert-butyl 4-[(6-bromopyridine-2-carbonyl) amino]-3-methoxy-piperidine-1-carboxylate (0.65 g, 1.57 mmol, 90.6% yield) as a yellow oil.
90.6% With 1-propanephosphonic acid cyclic anhydride; triethylamine In N,N-dimethyl-formamide at 25℃; for 1h; 16 To a solution of 6-bromopyridine-2-carboxylic acid (0.35 g, 1.73 mmol, 1 eq) in DMF (4 mL) was added TEA (876.6 mg, 8.66 mmol, 1.21 mL, 5 eq) and tert-butyl 4-amino-3-methoxy-piperidine-1-carboxylate (518.7 mg, 2.25 mmol, 1.3 eq). Then T3P (1.65 g, 2.6 mmol, 1.55 mL, 50% purity, 1.5 eq) was added to the reaction and the reaction was stirred at 25 °C for 1 h. TLC showed that the reaction was complete. The reaction mixture was diluted with H2O (50 mL). The mixture was extracted with EtOAc (2 x 50 mL), and the combined organic layers were washed with H2O (2 x 50 mL) and brine (2 x 50 mL), dried over anhydrous Na2SO4, filtered, and concentrated in vacuo to give a residue. The residue was purified by column chromatography (SiO2, PE:EtOAc =10:1 to 6:1) to afford the title compound tert-butyl 4-[(6-bromopyridine-2-carbonyl) amino]-3-methoxy-piperidine-1-carboxylate (0.65 g, 1.57 mmol, 90.6% yield) as a yellow oil.
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