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[ CAS No. 2854-16-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 2854-16-2
Chemical Structure| 2854-16-2
Structure of 2854-16-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2854-16-2 ]

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Product Details of [ 2854-16-2 ]

CAS No. :2854-16-2 MDL No. :MFCD01697283
Formula : C4H11NO Boiling Point : No data available
Linear Structure Formula :NH2CH2C(OH)(CH3)2 InChI Key :LXQMHOKEXZETKB-UHFFFAOYSA-N
M.W : 89.14 Pubchem ID :95102
Synonyms :

Calculated chemistry of [ 2854-16-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 25.25
TPSA : 46.25 ?2

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) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : -0.78
Log Po/w (WLOGP) : -0.28
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -0.58
Consensus Log Po/w : -0.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.16
Solubility : 130.0 mg/ml ; 1.46 mol/l
Class : Highly soluble
Log S (Ali) : 0.29
Solubility : 173.0 mg/ml ; 1.94 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.07
Solubility : 75.2 mg/ml ; 0.843 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2854-16-2 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P305+P351+P338+P310-P403+P235 UN#:2924
Hazard Statements:H226-H318 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2854-16-2 ]

* 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 [ 2854-16-2 ]

[ 2854-16-2 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 24424-99-5 ]
  • [ 2854-16-2 ]
  • [ 183059-24-7 ]
  • 2
  • [ 723280-98-6 ]
  • [ 2854-16-2 ]
  • [ 723281-42-3 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 0 - 20℃; Triethylamine (17.35 ML, 124 mmol) was added to a solution of 7- bromo-4-chloro-3-nitroquinoline (29.84 g, 104 mmol) in dichloromethane (253 mL), and the reaction was cooled to 0 C. L-AMINO-2-METHYLPROPAN-2-OL (10.17 g, 114 mmol) was added dropwise, and then the reaction was allowed to warm to ambient temperature and stirred overnight. A precipitate formed and was isolated by filtration and washed with water. The crude solid was recrystallized from a mixture of isopropanol and acetonitrile to provide 27.78 g of 1- (7-BROMO- 3-NITROQUINOLIN-4-YLAMINO)-2-METHYLPROPAN-2-OL as a solid.
  • 3
  • [ 85822-16-8 ]
  • [ 2854-16-2 ]
  • [ 1080675-44-0 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; In methanol; at 20℃; for 1h; Step A: To a solution of 4-formyl-benzene sulfonyl chloride (1.0 g) in MeOH was added NaHCO3 (0.425 g), followed by 1-amino-2-methylpropan-2-ol (0.566 g). The reaction mixture was stirred for 1 h at RT, then filtered through Celite and the solvent removed under reduced pressure to provide 4-formyl-N-(2-hydroxy-2-methylpropyl)-benzene sulfonamide.
  • 4
  • [ 298709-29-2 ]
  • [ 2854-16-2 ]
  • [ 1190424-82-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In dimethyl sulfoxide; at 115℃; for 1h;Inert atmosphere; Microwave irradiation; 600 mg of <strong>[298709-29-2]2-cyano-3,5-difluoropyridine</strong>, 475 mg of 2-amino-2-methylpropan-2-ol and 1.18 g of potassium carbonate in 9 ml of dimethyl sulphoxide are respectively charged, under argon, to three 20 ml microwave reactors.After stirring for 30 seconds at ambient temperature, the reaction medium is heated at 115° C. for 1 hour with stirring.After cooling, the three reactions are combined, the resulting mixture is diluted with 200 ml of ethyl acetate and the organic phase is washed with 100 ml of distilled water.The aqueous phase is re-extracted with 200 ml of ethyl acetate.The combined organic phases are washed with twice 150 ml of distilled water and then with a saturated solution of sodium chloride, dried over magnesium sulphate and evaporated to dryness under vacuum.The residue is chromatographed on silica gel (15-40 mum), elution being carried out with a mixture of cyclohexane and ethyl acetate (50:50 v/v).768 mg of 5-fluoro-3-(2-hydroxy-2-methylpropylamino)pyridine-2-carbonitrile are obtained in the form of a solid, the characteristics of which are the following:1H NMR spectrum (400 MHz, delta in ppm, DMSO-d6): 1.14 (s, 6H); 3.16 (d, J=5.9 Hz, 2H); 4.67 (s, 1H); 6.21 (broad s, 1H); 7.36 (dd, J=12.0 and 2.4 Hz, 1H); 7.86 (d, J=2.4 Hz, 1H),Mass spectrum (LC/MS method C): Retention time Tr (min)=0.58; [M+H]+: m/z=210; [M-H]-: m/z=208.
  • 5
  • [ 1446507-68-1 ]
  • [ 2854-16-2 ]
  • [ 1446502-11-9 ]
YieldReaction ConditionsOperation in experiment
96% j0086J To a 15 L glass reactor purged with nitrogen was charged Compound 14 (1.038 kg, 2.47 mol, 1 eq), followed by Me-THF (6.176 kg) and DIEA (0.384 kg, 2.97 mol, 1.2 eq). The resulting mixture was stirred at room temperature and then 1-amino-2-methylpropan-2-ol(0.265 kg, 2.97 mol, 1.2 eq) in Me-THF (2.647 kg) was slowly charged while maintaining 20-30 C. After the reaction was complete, water (2.6 L) and n-heptane (2.076 kg) were added. The mixture was stirred for 20 mm., the aqueous layer was removed, water (2.6 L) was added and the pH of the aqueous phase adjusted to 7 using 0.1N HC1. The aqueous layer was removed, and the organic layer was washed with water (2 x 2.6 L), 4% NaHCO3 (1.1 L), and water (1.15 L). The organic layer was concentrated under vacuum to 3.4 L. Me-THF (4.950 kg) was added, and the mixture was concentrated to 3.4 L. The residue was diluted with Me-THF (4.931 kg). The solution was clarified through a 1.2 t in-line filter. The clarified solution was concentrated to 2.6 L. The residue was heated to 45 C, and then n-heptane (2.599 kg) was added slowly while maintaining 45 C. The batch was seeded with 2-methyl-i -((4-(6-(trifluoromethyl)pyridin-2-yl)- 6-((2-(trifluoromethyl)pyridin-4-yl)amino)- 1,3,5 -triazin-2-yl)amino)propan-2-ol (lOg). nHeptane (2.599 kg) was added slowly while maintaining 45 C. After ih, the batch was cooled down to 20 C. The mixture was stirred at 20 C for ih. The batch was filtered. The solids were washed with n-heptane (2 x 1 L), and then vacuum-dried at 35 C in an oven for 20 h. Isolated yield: 1.124 kg of 2-methyl-i -((4-(6-(trifluoromethyl)pyridin-2-yl)-6-((2- (trifluoromethyl)pyridin-4-yl)amino)- 1,3,5 -triazin-2-yl)amino)propan-2-ol (96 %) as a light yellow powder.
With sodium hydrogencarbonate; In tetrahydrofuran;Reflux; To a solution of 4-chloro-6-(6-(trifluoromethyl)pyridin-2-yl)-N-(2-(trifluoro-methyl)- pyridin- 4-yl)-l ,3,5-triazin-2-amine (201.2 g, 0.48 mmol) in THF (2 L), at room temperature, is added l-amino-2-methylpropan-2-ol (51.3 g, 0.58 mol) and aHC03 (60.5 g, 0.72 mol). The mixture is heated up to reflux for 16 to 24 hrs. The mixture is then concentrated to remove the volatiles and diluted in ethyl acetate, then washed with H20. The organic layer is dried over anhydrous a2S04 and concentrated. The concentrate is then dissolved in dichloromethane and the solvent is removed via rotary evaporator at low temperature (room temperature to 0C). The product is precipitated to afford 2 -methyl- l-(4-(6-(trifluoromethyl)-pyridin-2-yl)-6-(2-(trifluoro- methyl)-pyridin-4-ylamino)-l ,3,5-triazin- 2-ylamino)propan-2-ol, 1H MR (METHANOL-cU) delta 8.62-8.68 (m, 2 H), 8.47-8.50 (m, 1 H), 8.18-8.21 (m, 1 H), 7.96-7.98 (m, 1 H), 7.82-7.84 (m, 1 H), 3.56-3.63 (d, J = 28 Hz, 2 H), 1.30 (s, 6 H); LC-MS: m/z 474.3 (M+H)+.
With sodium hydrogencarbonate; In tetrahydrofuran; at 75 - 80℃; THF (290 mL), 4-chloro-6-(6-(trifluoromethyl)pyridin-2-yl)-N-(2-(trifluoro-methyl)- pyridin-4-yl)-l,3,5-triazin-2-amine (29.0 g, 0.06893 mol), sodium bicarbonate (8.68 g, 0.1033 mol), and 1,1-dimethylaminoethanol (7.37 g, 0.08271 mol) are added to the reaction vessel at 20-35 C. The resulting slurry is heated to reflux (75-80 C) for 16-20 h. The reaction is cooled to 30-40 C and THF evaporated at below 45 C under reduced pressure. The reaction mixture is cooled to 20-35 C and rinsed with ethyl acetate and water, and the ethyl acetate layer collected. The organic layer is concentrated under vacuum at below 45 C then rinsed with dichloromethane and hexanes, filtered and washed with hexanes and dried for 8-1 Oh at 45-50 C under vacuum to provide 2-methyl-l-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)- pyridin-4-ylamino)-l,3,5-triazin-2-ylamino)propan-2-ol.
With sodium hydrogencarbonate; In tetrahydrofuran; at 75 - 80℃; [00274j THF (290 mL), 4-chloro-6-(6-(trifluoromethyl)pyridin-2-yl)-N-(2-(trifluoro-methyl)- pyridin-4-yl)-i,3,5-triazin-2-amine (29.0 g, 0.06893 mol), sodium bicarbonate (8.68 g, 0.1033 mol), and 1,1-dimethylaminoethanol (7.37 g, 0.0827 1 mol) are added to the reaction vessel at 20-35 C. The resulting slurry is heated to reflux (75-80 C) for 16-20 h. The reaction is cooled to 30-40 C and THF evaporated at below 45 C under reduced pressure. The reaction mixture is cooled to 20-35 C and rinsed with ethyl acetate and water, and the ethyl acetate layer collected. The organic layer is concentrated under vacuum at below 45 C then rinsed with dichloromethane and hexanes, filtered and washed with hexanes and dried for 8-iOh at 45-50 C under vacuum to provide 2-methyl-i -(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)- pyridin-4-ylamino)- 1,3,5 -triazin-2-ylamino)propan-2-ol.
With sodium hydrogencarbonate; In tetrahydrofuran; at 75 - 80℃; THF (290 mL), 4-chloro-6-(6-(trifluoromethyl)pyridin-2-yl)-N-(2-(trifluoro-methyl)- pyridin-4-yl)-l,3,5-triazin-2-amine (29.0 g, 0.06893 mol), sodium bicarbonate (8.68 g, 0.1033 mol), and 1, 1-dimethylaminoethanol (7.37 g, 0.08271 mol) are added to the reaction vessel at 20-35 C. The resulting slurry is heated to reflux (75-80 C) for 16-20 h. The reaction is cooled to 30-40 C and THF evaporated at below 45 C under reduced pressure. The reaction mixture is cooled to 20-35 C and rinsed with ethyl acetate and water, and the ethyl acetate layer collected. The organic layer is concentrated under vacuum at below 45 C then rinsed with dichlorom ethane and hexanes, filtered and washed with hexanes and dried for 8-1 Oh at 45-50 C under vacuum to provide 2-methyl-l-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2- (trifluoromethyl)- pyridin-4-ylamino)-l,3,5-triazin-2-ylamino)propan-2-ol.
With sodium hydrogencarbonate; In tetrahydrofuran; at 20 - 80℃; THF (290 mL), 4-chloro-6-(6-(trifluoromethyl)pyridin-2-yl)-N-(2-(trifluoro-methyl)-pyridin-4-yl)-l,3 , 5-triazin-2- amine (29.0 g, 0.06893 mol), sodium bicarbonate (8.68 g, 0.1033 mol), and 1,1-dimethylaminoethanol (7.37 g, 0.08271 mol) were added to the reaction vessel at 20-35C. The resulting slurry was heated to reflux (75-80C) for 16-20 h. The reaction was cooled to 30-40C and THF was evaporated at below 45C under reduced pressure. The reaction mixture was cooled to 20-35C, rinsed with ethyl acetate and water, and the ethyl acetate layer was collected. The organic layer was concentrated under vacuum at below 45C then rinsed with dichloromethane and hexanes, filtered and washed with hexanes and dried for 8-10 h at 45-50C under vacuum to provide 2-methyl-i -(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2- (trifluoromethyl)-pyridin-4-ylamino)- 1,3,5 -triazin-2-ylamino)propan-2-ol.
With sodium hydrogencarbonate; In tetrahydrofuran; at 20 - 80℃; THF (290 mL), 4-chloro-6-(6-(trifluoromethyl)pyridin-2-yl)-N-(2-(trifluoro-methyl)-pyridin-4-yl)-1,3,5-triazin-2-amine (29.0 g, 0.06893 mol), sodium bicarbonate (8.68 g, 0.1033 mol), and 1,1-dimethylaminoethanol (7.37 g, 0.08271 mol) were added to the reaction vessel at 20-35 C. The resulting slurry was heated to reflux (75-80 C.) for 16-20 h. The reaction was cooled to 30-40 C. and THF was evaporated at below 45 C. under reduced pressure. The reaction mixture was cooled to 20-35 C., rinsed with ethyl acetate and water, and the ethyl acetate layer was collected. The organic layer was concentrated under vacuum at below 45 C. then rinsed with dichloromethane and hexanes, filtered and washed with hexanes and dried for 8-10 h at 45-50 C. under vacuum to provide 2-methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)-pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol.
With sodium hydrogencarbonate; In tetrahydrofuran; at 20 - 80℃; Example 2, Step 6: Preparation of 2-methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)-pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol THF (290 mL), 4-chloro-6-(6-(trifluoromethyl)pyridin-2-yl)-N-(2-(trifluoro-methyl)-pyridin-4-yl)-1,3,5-triazin-2-amine (29.0 g, 0.06893 mol), sodium bicarbonate (8.68 g, 0.1033 mol), and 1,1-dimethylaminoethanol (7.37 g, 0.08271 mol) were added to the reaction vessel at 20-35 C. The resulting slurry was heated to reflux (75-80 C.) for 16-20 h. The reaction was cooled to 30-40 C. and THF was evaporated at below 45 C. under reduced pressure. The reaction mixture was cooled to 20-35 C., rinsed with ethyl acetate and water, and the ethyl acetate layer was collected. The organic layer was concentrated under vacuum at below 45 C. then rinsed with dichloromethane and hexanes, filtered and washed with hexanes and dried for 8-10 h at 45-50 C. under vacuum to provide 2-methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)-pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol.

  • 6
  • [ 61929-24-6 ]
  • [ 2854-16-2 ]
  • 1-((1,3,4-thiadiazol-2-yl)amino)-2-methylpropan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In butan-1-ol; at 120℃; for 1h;Sealed tube; To a solution of 2- bromo-l,3,4-thiadiazole (100 mg, 0.61 mmol) and l-amino-2-methyl-propan-2-ol (56 pL, 0.91 mmol) in l-butanol (1.2 mL) was added N,N-diisopropylethylamine (264 pL, 1.52 mmol). The reaction mixture was stirred in a sealed vial at 120 C for 1 hour, then concentrated and purified by silica gel column chromatography (eluent: MeOH/DCM) to provide 1-13.
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