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[ CAS No. 25271-35-6 ] {[proInfo.proName]}

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Chemical Structure| 25271-35-6
Chemical Structure| 25271-35-6
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Product Details of [ 25271-35-6 ]

CAS No. :25271-35-6 MDL No. :MFCD01570459
Formula : C7H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HENMKHNMVUDRMJ-UHFFFAOYSA-N
M.W : 179.65 Pubchem ID :2778261
Synonyms :

Calculated chemistry of [ 25271-35-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.2
TPSA : 40.54 ?2

Pharmacokinetics

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) : -8.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -1.84
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.31
Consensus Log Po/w : 0.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.27
Solubility : 336.0 mg/ml ; 1.87 mol/l
Class : Highly soluble
Log S (Ali) : 1.51
Solubility : 5770.0 mg/ml ; 32.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.11
Solubility : 139.0 mg/ml ; 0.776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 25271-35-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25271-35-6 ]

* 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 [ 25271-35-6 ]

[ 25271-35-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 5586-73-2 ]
  • [ 25271-35-6 ]
  • [ 1041193-10-5 ]
YieldReaction ConditionsOperation in experiment
In a 3 necked flask under an atmosphere, of nitrogen, <strong>[25271-35-6]N-methylpiperidine-2-carboxylic acid hydrochloride</strong> (1.79g, 10.0 mmol), HOBt (1.35g, 10 mmol). EDC hydrochloride (1.92g, 10 mmol) and TEA (3.0Og, 30mmol) were dissolved in CH2Cl2 (100 mL, dry) at 0C. After 30 min, diphenylpropylamine (2.11g, 10 mmol) was added. After 1 more hour stirring at 0C, the mixture was allowed to stir at rt overnight. When TLC showed consumption of (nearly) all starting materials, the reaction mixture was quenched with water (150 mL). The layers were separated and the organic layer was washed with NaHCO3 (50 mL, sat.), dried (MgSO4), filtered and concentrated in vacuo to yield a yellow/orange oil (4.12g). This crude oil was purifierd by chromatography (Silica, CH2C12/CH3OH, gradient 0-3%) to yield a colorless oil (2.6g, 7.7 mmol).
  • 2
  • [ 17672-21-8 ]
  • [ 25271-35-6 ]
  • [ 1006601-58-6 ]
  • [ 1006601-60-0 ]
YieldReaction ConditionsOperation in experiment
Step A: A mixture of 1-methylpiperidine-2-carboxylic acid hydrochloride (0.57 g, 3.17 mmol), <strong>[17672-21-8]methyl 2-amino-3-hydroxybenzoate</strong> (0.64 g, 3.80 mmol), 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (1.26 g, 6.34 mmol), 1-hydroxybenzotriazole (0.85 g, 6.34 mmol) and DMF (20 mL) was stirred at room temperature for 5 min, then diisopropylethylamine (1.46 mL, 8.88 mmol) was added. The resulting reaction mixture was stirred at room temperature for 17 h. The mixture was diluted with ethyl acetate (10 mL), and then washed with saturated sodium bicarbonate (10 mL). The aqueous phase was further extracted with ethyl acetate (3×40 mL). The combined organic phase was washed with brine (10 mL), dried (Na2SO4), filtered and concentrated. The crude product (a mixture of 2-amino-3-(methoxycarbonyl)phenyl 1-methylpiperidine-2-carboxylate and methyl 3-hydroxy-2-(1-methylpiperidine-2-carboxamido)benzoate) was directly elaborated in step B: MS (ESI+) m/z 293 (M+H).
  • 3
  • (2S)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]nonan-2-amine trifluoroacetate [ No CAS ]
  • [ 25271-35-6 ]
  • 1-methyl-N-((1S)-7-oxo-1-([(4-phenyl-1,3-thiazol-2-yl)amino]carbonyl)octyl)piperidine-2-carboxamide [ No CAS ]
  • 4
  • [ 1144513-72-3 ]
  • [ 25271-35-6 ]
  • [ 1235841-61-8 ]
YieldReaction ConditionsOperation in experiment
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine; In dichloromethane; at 20℃; A mixture of 1-methyl-6-(4-(3-(methylamino)propoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile (50mg), triethylamine (71 mul_), <strong>[25271-35-6]1-methylpiperidine-2-carboxylic acid hydrochloride</strong> (17mg), and O- benzotriazol-1-yl-N,N,N',N'-tetramethyluronium hexafluorophosphate (58mg) in DCM (1.5ml) was stirred overnight at room temperature. The mixture was washed with sodium bicarbonate and then purified by prep HPLC (acidic) to give the expected product (1 1 mg). 1H NMR (CD3OD) delta: 8.29-8.52 (m, 4H), 7.27-7.40 (m, 1 H), 4.16-4.36 (m, 2H), 4.06 (s, 3H), 3.58-3.92 (m, 2H), 2.86-3.27 (m, 5H), 2.14-2.37 (m, 6H), 1.26- 1.90 (m, 6H). MS m/z 515 (M + H).
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine; In dichloromethane; at 20℃; B: N-(3-(4-(4-cyano-1-methyl-1H-imidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy)propyl)-N,1-dimethylpiperidine-2-carboxamideA mixture of 1-methyl-6-(4-(3-(methylamino)propoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile (50 mg), triethylamine (71 muL), <strong>[25271-35-6]1-methylpiperidine-2-carboxylic acid hydrochloride</strong> (17 mg), and O-benzotriazol-1-yl-N,N,N',N'-tetramethyluronium hexafluorophosphate (58 mg) in DCM (1.5 ml) was stirred overnight at room temperature. The mixture was washed with sodium bicarbonate and then purified by prep HPLC (acidic) to give the expected product (11 mg). NMR (CD3OD) delta: 8.29-8.52 (m, 4H), 7.27-7.40 (m, 1H), 4.16-4.36 (m, 2H), 4.06 (s, 3H), 3.58-3.92 (m, 2H), 2.86-3.27 (m, 5H), 2.14-2.37 (m, 6H), 1.26-1.90 (m, 6H). MS m/z 515 (M+H).
  • 5
  • [ 1361189-49-2 ]
  • [ 25271-35-6 ]
  • [ 1361189-09-4 ]
YieldReaction ConditionsOperation in experiment
Method 26Synthesis of 5-(4-{l-r5-(l-Methyl-piperidin-2-yl)-ri,2,41oxadiazol-3-yll-cvclobutyl}- phenyl)-pyrimidin-2-ylamine (Example 281)I-2.5 R89 Ex 281To a suspension of R89 (190 mg, 1.06 mmol) in dioxane (10 ml) is added DIEA (0.18 ml, 1.06 mmol) and CDI (172 mg, 1.06 mmol) at room temperature. The mixture is stirred at 50 C for 30 minutes. After this time 1-2.5 (200 mg, 0.71 mmol) is added and the resulting mixture is heated at 100C for 20 hours. After this time the reaction is concentrated and the remaining residue is purified via column chromatography (25g silica gel, 0-5% MeOH/DCM). The product-containing fractions are combined and concentrated to give the title compound (140 mg) m/z 391.4 [M+l]
  • 6
  • [ 392-70-1 ]
  • [ 25271-35-6 ]
  • N-(4-fluoro-2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
16% DCM under nitrogen TEA (5.12 g, 50.6 mmol, 4.4 eq) was added to <strong>[25271-35-6]1-methylpiperidine-2-carboxylic acid hydrochloride</strong> (2.27 g, 12.65 mmol, 1.1 eq) contained in methanol (46 mL, c = 0.25) The mixture was stirred at room temperature for 30 minutes. The mixture was cooled to 0 C in an ice bath, and then ClCO2Et was slowly added dropwise over 20 minutes. To this mixture was added dropwise 3 (1.6 g, 11.5 mmol, 1.0 eq) in DCM (2 mL) and stirred overnight. The residue after rotary evaporation was purified by column chromatography to give the desired product 4 (0.5 g, 16% yield).
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