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[ CAS No. 124-68-5 ] {[proInfo.proName]}

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Chemical Structure| 124-68-5
Chemical Structure| 124-68-5
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Product Details of [ 124-68-5 ]

CAS No. :124-68-5 MDL No. :MFCD00008051
Formula : C4H11NO Boiling Point : -
Linear Structure Formula :OHCH2C(CH3)2NH2 InChI Key :CBTVGIZVANVGBH-UHFFFAOYSA-N
M.W : 89.14 Pubchem ID :11807
Synonyms :

Calculated chemistry of [ 124-68-5 ]      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) : 1.31
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 : -0.1

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 [ 124-68-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P273-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P405-P501 UN#:1760
Hazard Statements:H303-H314-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 124-68-5 ]

* 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 [ 124-68-5 ]

[ 124-68-5 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 558-42-9 ]
  • [ 124-68-5 ]
  • (β-hydroxy-isobutyl)-(hydroxy-<i>tert</i>-butyl)-amine [ No CAS ]
  • 2
  • [ 14287-61-7 ]
  • [ 124-68-5 ]
  • [ 34575-29-6 ]
  • 3
  • [ 551-11-1 ]
  • [ 124-68-5 ]
  • (5Z,13E)-(8R,9S,11R,12R,15S)-2-(4,4-dimethyl-Δ2-oxazoline-2-yl)-1-nor-5,13-prostadiene-9,11,15-triol [ No CAS ]
  • 4
  • [ 1643-16-9 ]
  • [ 124-68-5 ]
  • [ 184879-00-3 ]
  • 5
  • [ 22280-60-0 ]
  • [ 124-68-5 ]
  • 2-methyl-2-(6-methyl-5-nitro-pyridin-2-ylamino)-propan-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% In pentan-1-ol;Heating / reflux; (d) 6-Chloro-3-nitro-2-picoline (6.055 g, 35.1 mmol) and 2-amino-2-methyl-propan-1-ol (6.2 g, 73.7 mmol) were suspended in 1-pentanol (30 ml) and the mixture refluxed under inert atmosphere overnight The thin layer chromatography (dichloromethane 4/EtOAc 1) revealed some remaining starting material, so the reaction was refluxed for another 3.5 hrs. The reaction mixture was cooled and water was added under stirring. A sticky, yellow precipitate was filtered off, washed well with water and dried. The crude product (6.04 g) was re-crystallised from either pentane-acetone or dichloromethane. Collecting the crops furnished 5.71 (72 percent) of 2-methyl-2- (6-methyl-5-nitro-pyridin-2-ylamnio- propan-l-ol as yellow crystals.
  • 6
  • [ 97-08-5 ]
  • [ 124-68-5 ]
  • 4-chloro-3-nitro-(2-hydroxy-1,1-dimethyl-ethyl)-benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% With sodium hydroxide; In water; at 20℃; for 16h; To a stirred solution of 2-amino-2-methyl-1-propanol (3.48 g, 39 mmol) in 1N NaOH (25 ml) was added at room temperature 4-chloro-3-nitrobenzenesulfonyl chloride (5.0 g, 19.5 mmol). The reaction mixture was stirred at room temperature for 16h, poured into brine (50 ml) and extracted with ethyl acetate (3 x 70 ml). The combined organic layers were washed with brine (50 ml), dried (MgS04) and evaporated. The crude product was further purified by column chromatography on silica gel (heptane/ ethyl acetate 1:4) and subsequent crystallization from ethyl acetate/ heptane to yield 4-chloro-3-nitro-(2- hydroxy-1,1-dimethyl-ethyl)-benzenesulfonamide (0.93 g, 15%) as an off-white solid. MS (ISP) 307.0 [(M-H)-]; mp 119C.
  • 7
  • [ 16263-53-9 ]
  • [ 124-68-5 ]
  • · 3-(2-Amino-2-methylpropoxy)-5-chloro-1,2-benzoisoxazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; water; ethyl acetate; (1) To a suspension of 0.43 g of 60% (w/w) sodium hydride in 15 ml of tetrahydrofuran is added a solution of 0.80 g of 2-amino-2-methyl-1-propanol in 20 ml of tetrahydrofuran at 20-25 C., and they are refluxed for two hours. To the reaction mixture is added a solution of 2.36 g of <strong>[16263-53-9]3,5-dichloro-1,2-benzoisoxazole</strong> in 20 ml of tetrahydrofuran under reflux, and they are refluxed for a further one hour. After cooling, the solvent is removed by distillation under reduced pressure, and ethyl acetate and water are added to the residue obtained, and after shaking, the organic layer is separated. The separated organic layer is washed with a saturated saline solution, dried over anhydrous magnesium sulfate and then purified by a column chromatography [eluant:chloroform:methanol=20:1], to obtain 1.59 g of oily 3-(2-amino-2-methylpropoxy)-5-chloro-1,2-benzoisoxazole.
  • 8
  • [ 207981-46-2 ]
  • [ 124-68-5 ]
  • [ 1231743-32-0 ]
  • 9
  • [ 448-36-2 ]
  • [ 124-68-5 ]
  • [ 1236303-22-2 ]
YieldReaction ConditionsOperation in experiment
To a solution of 24.98 g (113 mmol) 4-(trifluoromethyl)-2-methoxy-benzoic acid in 220 ml toluene were added 82 ml (1.13 mol) thionyl chloride and 5 drops dimethylformamide. The mixture was heated to 80 C. for 3 h. Then the reaction mixture was concentrated at 50 C./10 mbar. The remaining acid chloride, 27.9 g of a light yellow liquid, was dissolved in 160 ml dichloromethane, cooled to 0 C. and a solution of 20.34 g (228 mmol) 2-amino-2-methyl-propan-1-ol in 60 ml dichloromethane added. The mixture was allowed to stir at ambient temperature for 16 h. The off-white suspension was diluted with water, the aqueous phase evaporated and the organic phase extracted 3 times with ethyl acetate. The combined organic layers were dried over Na2SO4, filtered and concentrated. The crude product, 33.2 g N-(2-hydroxy-1,1-dimethyl-ethyl)-2-methoxy-4-trifluoro-methyl-benzamide, a light yellow oil was dissolved in 220 ml dichloromethane and cooled to 0 C. Then 24.7 ml (340 mmol) thionyl chloride was added drop-wise and the resulting light yellow solution stirred at ambient temperature for 16 h. Then the pH was adjusted to 10 by addition of saturated aqueous Na2CO3 solution. The aqueous layer was separated and extracted 3 times with tert-butyl methyl ether. The combined organic phases were washed twice with brine, dried over Na2SO4, filtered and concentrated. 2-(2-Methoxy-4-trifluoromethyl-phenyl)-4,4-dimethyl-4,5-dihydro-oxazole was obtained as light yellow oil which was used without further purification: MS (ISP): 274.1 ((M+H)+.).
  • 10
  • [ 6812-16-4 ]
  • [ 124-68-5 ]
  • [ 1337458-56-6 ]
YieldReaction ConditionsOperation in experiment
49% With zinc(II) chloride; In chlorobenzene; at 131℃; for 72.0h;Inert atmosphere; General procedure: ZnCl2 (0.23g, 0.1 equiv.) wascharged to a schlenk flask and heated under vacuum until molten (heatgun) before being allowed tocool under an argon atmosphere. 2-amino-2-methylpropan-1-ol (Alfa Aesar, 1.48g, 1.7 equiv.) andnitrile 1B (1.30g, 1.0 equiv.) were dissolved in chlorobenzene (50ml) and charged in one go. Theresulting dark red solution was heated to 131 C for 72 hours, before being cooled and stripped. Theresulting dark oil was quenched into 2M HCl (100ml) and extracted with DCM (4 x 100ml).Combined organic was washed with water (100ml) which was re-extracted with DCM (2 x 50ml).Combined organic was dried (Mg2SO4) and stripped to give a dark red oil (1.89g), this was purifiedby flash chromatography (product adhered to silica, eluting with 1:9 EtOAc in hexane, Rf = 0.69) toyield the title compound as a pale orange oil (1.21g, 60%)
  • 11
  • [ 124-68-5 ]
  • [ 146621-92-3 ]
  • [ 1366063-61-7 ]
YieldReaction ConditionsOperation in experiment
74% Example 29A tert-Butyl {2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-carbamate (racemate) 360 mg (1.88 mmol) of EDC were added to a mixture of 400 mg (1.25 mmol) of [(tert-butoxycarbonyl)amino][3-(trifluoromethyl)phenyl]acetic acid and 254 mg (1.88 mmol) of HOBt in 10 ml of DMF, and the mixture was stirred at RT for 20 min. The resulting solution was added dropwise to a solution of 168 mg (1.88 mmol) of 2-amino-2-methyl-1-propanol in 2 ml of DMF. The reaction mixture was stirred at RT for 20 min. For purification, 1 ml of 1N hydrochloric acid was added and the entire reaction mixture was separated by preparative HPLC [Method 6]. The appropriate fraction was concentrated on a rotary evaporator and the residue was dried under high vacuum. This gave 364 mg (74% of theory) of the title compound. LC-MS [Method 3]: Rt=1.21 min; MS [ESIpos]: m/z=391 (M+H)+ 1H-NMR (400 MHz, DMSO-d6): delta [ppm]=1.13 (s, 3H), 1.14 (s, 3H), 1.38 (s, 9H), 3.26-3.32 (m, 1H), 3.41 (dd, 1H), 4.79 (t, 1H), 5.29 (d, 1H), 7.35 (d, 1H), 7.57 (t, 1H), 7.63 (d, 1H), 7.67-7.79 (m, 3H).
  • 12
  • [ 1240361-06-1 ]
  • [ 124-68-5 ]
  • tert-butyl 3-(1-hydroxy-2-methylpropan-2-ylcarbamoyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-ylcarbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
197 mg With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 4.0h;Inert atmosphere; 2-tert-Butoxycarbonylamino-4,5,6,7-tetrahydro-benzo[]thiophene-3-carboxylic acid (200 mg, prepared according Y. Huang et al, Chem. Biol. Drug Des. 2010, 76, 116-129) was dissolved in DMF (5 mL) at RT under argon. Then HATU (264 mg), DIPEA (88.7 mg) and 2- amino-2-methylpropan-l-ol (63.1 mg) were added and the reaction solution was stirred at RT for 4 h until TLC (n-heptane/EtOAc: 1/1) indicated completion of the reaction. The reaction mixture was diluted with H20 and extracted with EtOAc. The combined organic layers were washed with 2M aqueous KHCO3 solution, dried over Na2S04 and concentrated in vacuo. The residue was purified by flash chromatography (EtOAc/n-heptane, gradient from 0 to 25%) to give the desired compound as a colorless solid (197 mg). MS (ESI): m/z = 369.1 [M+H] +.
  • 13
  • [ 124-68-5 ]
  • [ 1082-19-5 ]
  • [ 1101906-42-6 ]
YieldReaction ConditionsOperation in experiment
65% 2-Cyanophenanthroline (4.10 g, 20 mmol) was dissolved in anhydrousMeOH (60 mL) in a flame-dried flask equipped with a stir bar.NaOMe (108 mg, 2 mmol) was added to the solution. The reactionmixture was stirred at r.t. and the progress of the reaction was monitoredby TLC until the starting material was fully consumed. The reactionwas then quenched with AcOH (0.22 mL) and the mixture wasfiltered and concentrated in vacuo. The residue was dissolved in toluene(100 mL) together with of 2-amino-2-methylpropan-1-ol (1.87 g,21 mmol) and p-TsOH·H2O (380 mg, 2 mmol). The reaction mixturewas then heated under reflux conditions with a Dean-Stark apparatusuntil the intermediate was consumed. After the reaction wascooled to r.t., the solvent was removed in vacuo and the residue waspurified through a silica gel flash column (hexanes/acetone: from 2:1to 1:2) to afford L2 as a white solid. L2 was further purified by recrystallizationfrom a hexanes/EtOAc mixture as a white solid; yield: 3.6 g(12.9 mmol, 65%); mp 106-108 C.3IR (ATR, neat): 3385 (m), 3223 (m), 2966 (w), 1646 (s), 1493 (m), 1400cm-1 (s).1H NMR (400 MHz, CDCl3): δ = 9.25 (dd, J = 4.3, 1.3 Hz, 1 H), 8.43 (d, J =8.3 Hz, 1 H), 8.34 (d, J = 8.3 Hz, 1 H), 8.29 (d, J = 6.9 Hz, 1 H), 7.86 (q, J =8.8 Hz, 2 H), 7.68 (dd, J = 8.1, 4.4 Hz, 1 H), 4.34 (s, 2 H), 1.49 (s, 6 H).13C NMR (100 MHz, CDCl3): δ = 161.7, 150.4, 146.4, 145.9, 145.5,136.6, 136.2, 129.4, 128.9, 128.0, 126.1, 123.4, 122.7, 79.8, 68.1, 28.5.HRMS (ESI): m/z [M + H+] calcd for C17H16N3O+: 278.1288; found:278.1289.
  • 14
  • [ 63089-50-9 ]
  • [ 124-68-5 ]
  • 2,2'-(4-methylbenzene-1,2-diyl)bis(4,4-dimethyl-4,5-dihydro-1,3-oxazole) [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With zinc(II) triflate; In chlorobenzene; at 135℃; for 24h;Inert atmosphere; General procedure: A 50 mL round bottom flask equipped with a reflux condenser was charged with the appropriate amount of the substituted phthalonitrile (4.0 mM), zinc triflate (5.0 M%, 0.20 mM), and chlorobenzene (30 mL) under argon. The mixture was stirred to dissolve the phthalonitrile and then 2-aminoalcohol (8.0 mM), dissolved in dry chlorobenzene, was slowly added. The temperature was raised to 135 C and the reaction mixture was refluxed for 24 h. The product of the reaction, which was obtained as an oily residue, was dissolved in 30 mL of dichloromethane and then extracted twice with distilled water (20 mL). The aqueous layer was separated and washed with dichloromethane. The separated organic layers were dried using anhydrous sodium sulfate. The dichloromethane was removed under vacuum on a rotary evaporator to give the crude product, which was then purified using silica gel column chromatography with dichloromethane/ether (4/1) as eluent [14, 16, 17].
87% With zinc trifluoromethanesulfonate; In chlorobenzene; for 24h;Reflux; A solution of phthalonitrile derivative and zinc triflate in drychlorobenzene was stirred at room temperature for15 min, and then a solution of aminoalcohol in dry chlorobenzene was slowly added. The temperature was raised to 135C, and the reaction mixture was refluxed for 24 h.
  • 15
  • [ 20197-92-6 ]
  • [ 124-68-5 ]
  • 2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)-4,5-dimethoxyaniline [ No CAS ]
  • 16
  • [ 18791-99-6 ]
  • [ 124-68-5 ]
  • 2-(4-bromothiophen-2-yl)-4,4-dimethyl-4,5-dihydrooxazole [ No CAS ]
  • 17
  • [ 98556-31-1 ]
  • [ 124-68-5 ]
  • 2-((6-iodoquinazolin-4-yl)amino)-2-methylpropan-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With triethylamine; In isopropyl alcohol; at 80℃; for 16h; [0244] To a solution of <strong>[98556-31-1]4-chloro-6-iodoquinazoline</strong> (3.0 g, 10.3 mmol) and 2-amino-2- methylpropan-1-ol (1.8 g, 20.6 mmol) in i-PrOH (30.0 mL) was added Et3N (2.1 g, 20.6 mmol). The reaction mixture was stirred at 80 C for 16 hours. The resulting mixture was cooled to room temperature and the solid was filtered to afford 2-((6-iodoquinazolin-4- yl)amino)-2-methylpropan-1-ol (3.5 g, 100% yield) as a white solid.
  • 18
  • [ 6967-82-4 ]
  • [ 124-68-5 ]
  • 2-(2-bromo-5-methylphenyl)-4,4-dimethyl-4,5-dihydrooxazole [ No CAS ]
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; ;