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[ CAS No. 622-40-2 ] {[proInfo.proName]}

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Chemical Structure| 622-40-2
Chemical Structure| 622-40-2
Structure of 622-40-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 622-40-2 ]

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Product Details of [ 622-40-2 ]

CAS No. :622-40-2 MDL No. :MFCD00006180
Formula : C6H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KKFDCBRMNNSAAW-UHFFFAOYSA-N
M.W : 131.17 Pubchem ID :61163
Synonyms :

Calculated chemistry of [ 622-40-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.9
TPSA : 32.7 ?2

Pharmacokinetics

GI absorption : Low
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) : -7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : -0.79
Log Po/w (WLOGP) : -1.07
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : -0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.02
Solubility : 124.0 mg/ml ; 0.947 mol/l
Class : Very soluble
Log S (Ali) : 0.58
Solubility : 501.0 mg/ml ; 3.82 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.26
Solubility : 71.4 mg/ml ; 0.545 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 622-40-2 ]

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 [ 622-40-2 ]

* 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 [ 622-40-2 ]

[ 622-40-2 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 622-40-2 ]
  • [ 1204-06-4 ]
  • [ 70882-53-0 ]
  • 2
  • [ 622-40-2 ]
  • [ 108-93-0 ]
  • [ 85003-00-5 ]
  • 3
  • [ 34270-90-1 ]
  • [ 7664-41-7 ]
  • [ 622-40-2 ]
  • 4
  • [ 622-40-2 ]
  • [ 574745-97-4 ]
  • 4-chloro-7-methoxy-6-(2-morpholin-4-yl-ethoxy)-quinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With di-tert-butyl-diazodicarboxylate; triphenylphosphine; In dichloromethane; at 20℃; for 2h; a) Di-tert-butyl azodicarboxylate (1.44g, 6. 26mmol) was added portionwise at room temperature to a stirred suspension of <strong>[574745-97-4]4-chloro-7-methoxyquinazolin-6-ol</strong> (1.20 g, 5.70 mmol), 2-morpholin-4-ylethanol (0.82 g, 6.2 6mmol) and triphenylphosphine (1.8 g, 6.87 mmol) in dichloromethane (25 ml). The reaction mixture was stirred for 2 hour and then the resulting orange solution was purified directly by silica gel chromatography eluting with a mixture of 3% methanol in dichloromethane and then purified further by chromatography on neutral alumina eluting with a 3% mixture of methanol in dichloromethane to give 4-chloro-7- METHOXY-6- (2-MORPHOLIN-4-YLETHOXY) quinazoline (1.40 g, 76% yield) as a pale yellow solid: 1H-NMR (CDC13) : 8.86 (s, 1H), 7.42 (s, 1H), 7.33 (s, 1H), 4.34 (t, 2H), 4.04 (s, 3H), 3.75 (m, 4H), 2.94 (t, 2H), 2.64 (m, 4H).
  • 5
  • [ 622-40-2 ]
  • [ 1721-26-2 ]
  • [ 38013-85-3 ]
YieldReaction ConditionsOperation in experiment
With sodium; EXAMPLE 7 The apparatus and procedure of Example 1 were used, employing 2-morpholinoethan-1-ol (20.7 g.), sodium (0.07 g.), <strong>[1721-26-2]ethyl 2-methylnicotinate</strong> (27.18 g.), and a temperature of 160°-170° C. for 6 hours. There was thus obtained 2-morpholino<strong>[1721-26-2]ethyl 2-methylnicotinate</strong>, b.p. 130° C./0.08 mm.; maleate, m.p. 150° C.
  • 6
  • [ 622-40-2 ]
  • [ 25391-58-6 ]
  • [ 953396-73-1 ]
YieldReaction ConditionsOperation in experiment
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 2h; Example 1.9: Preparation of Intermediate 4-[2-(3-Iodo-5-nitro-pyridin-2-yloxy)-ethyl]- morpholine.To a suspension of <strong>[25391-58-6]3-iodo-5-nitro-pyridin-2-ol</strong> (1.95 g, 7.32 mmol) in THF (60 mL), triphenyl phosphine (4.09 g, 15.6 mmol) and 4-(2-hydroxyethyl)motaupholine (1.90 mL, 15.6 mmol) were added followed by dropwise addition of diisopropyl azodicarboxylate (DIAD) (3.00 mL, 15.5 mmol). After 1 hour, an LC/MS showed only partial conversion so extra triphenyl phosphine (2.73'g, 10.4 mmol) and 4-(2-hydroxyethyl)morpholine (1.30 mL, 10.7 mmol) were added followed by dropwise addition of diisopropyl azodicarboxylate (DIAD) (2.00 mL, 10.3 mmol). The reaction mixture was stirred at room temperature for 1 more hour and then concentrated. The resulting gummy residue was dissolved in water (500 mL), acidified with HCl to pH 1 , washed with ethyl acetate (three 300 mL portions, which were discarded), basified to pH 10 with NaOH, and extracted three times with 300 mL portions of ethyl acetate. The combined organic phase was dried over MgSO4, filtered and concentrated, yielding an oil which was purified by HPLC to afford 4-[2-(3-iodo-5-nitro-pyridin-2-yloxy)-ethyl] -morpholine as an impure brown oil (1.06 g). LCMS m/z (%) = 380 (M+H, 100). 1H NMR (400 MHz, DMSO-de) delta: 9.04 (d, J= 2.63 Hz, IH), 8.87 (d, J= 2.60 Hz, IH), 4.55 (t, J= 5.61 Hz, 2H), 3.58-3.50 (m, 4H), 2.75 (t, /= 5.59 Hz, 2H), 2.43-2.30 (m, 4H).
  • 7
  • [ 622-40-2 ]
  • [ 3177-20-6 ]
  • [ 887136-81-4 ]
  • [ 887136-80-3 ]
YieldReaction ConditionsOperation in experiment
Alternatively, instead of the hydrazone linkage describe above, the compounds may have an amide linkage (see Scheme I below). The synthesis consists of 3 steps. First, to a stirred solution of 4-(2-hydroxyethyl)morpholine (B) (2.8 g, 21.3 mmol) in anhydrous THF (45 mL) at 0 0C, sodium hydride, 60percent dispersion in mineral oil, (0.9 g, 22.5 mmol) is added in three portions under nitrogen purge. Ice-bath was removed and a mixture is stirred at room temperature for 20-30 minutes. The mixture is cooled to 0 0C and added drop-wise (using syringe or dropping funnel) under nitrogen purge to a solution of methyl 2,4-dichloropyrirnidine carboxylate (A) (4.03 g, 19.4 mmol) in anhydrous THF (35 mL) at 0 0C. The resultant solution is stirred for 30 minutes at 0 0C, followed by 30 minutes at room temperature. It is then quenched carefully with ice-water (115mL) and diluted with ethyl acetate (115 mL). Organic layer is separated, water layer extracted once with ethyl acetate, combined ethyl acetate extracts are washed with brine and dried over anhydrous sodium sulfate. Concentration, followed by column chromatography with gradient eluation (hexane : ethyl acetate, 1:1; hexane : ethyl acetate,l:2; ethyl acetate; dichloromethane-acetone-methanol, 3:1:01) affords 3 fractions: first (0.56 g, 9.5percent ) - mostly isomer C, second (1.28 g, 21.8percent)- a mixture of C and D, and byproduct (E), third (0.7 g, 11.9percent) - mostly isomer (D). EPO <DP n="99"/>In the second step, a solution of compound C (0.6 g, 2 mmol), 5-amino-2,3- dimethylindole (F) (0.32 g, 2 mmol) and DIPEA (0.28 g, 2.2 mmol)in dioxane is heated at reflux for two hours. Ethyl acetate and water are added to the concentrated reaction mixture, water layer extracted with ethyl acetate, combined ethyl acetate extracts washed with brine and dried over anhydrous sodium sulfate. Product G (0.64 g, 75percent) is isolated by column chromatography with gradient eluation (ethyl acetate; dichloromethane- acetone-methanol, 3:1:01).In the same manner compound D is converted into product H.Compounds H is then converted into their corresponding amides (I) using appropriate amines following general procedure for amide formation.To a stirred mixture of ester (1 mmol) and amine (1.05 mmol) in toluene (3.2 mL)., 2 M solution of trimethylaluminum in toluene (1.6 eq) is added drop-wise under nitrogen purge. The reaction mixture is stirred until gas evolution halted, and then mixture is micro waved at 120 0C for 5-7 minutes (Emrys Optimizer). To the reaction mixture were added IN NaOH solution and dichloromethane, organic layer separated, washed with water, brine and dried over anhydrous sodium sulfate. Flash column chromatography purification affords about 65-75percent of a desired amide (I).
  • 8
  • [ 6342-79-6 ]
  • [ 622-40-2 ]
  • [ 51068-78-1 ]
  • [ 107-21-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;Cu/Al2O3/SiO2; In methanol; at 170℃; under 41254.1 Torr; for 16.5h;Autoclave; HydrogenationThe hydrogenation experiments were performed in a multi-autoclave unit containing four 60 ml batch autoclaves, all equipped with common electrical heating and with individual gas entrainment impellers, manometers and temperature indication . The hydrogenation catalysts were activated in-situ (typical conditions : 230 0C, 10 - 20 bar H2 for 4 hrs ) . The substrates, dissolved in ca . 20 ml solvent , were introduced into the autoclaves by injection. Then, the autoclaves were pressurized with Hz, stirred at 800 rpm and heated to ca. 170 0C. After the reaction, the liquid reactor contents were analyzed by GC-MS. Table 2 shows the reaction conditions and analytical results from the different experiments. Table 23 This specie was qualitatively observed by NMR analysis and/or GC-MS.4 GC-MS peak area percentage (Anpercent) = (peak area n) x 100 / (sum of substrate, 2-hydroxyacetamide, MEG, HOCH2CH2NR2, R2NCH2CH2NR2 and all polyamine peak areas) .5 MEG peak corrected for overlaying methyl glycolate peak (10percent peak area reduction) . n.d. = not determined
  • 9
  • [ 622-40-2 ]
  • [ 1093254-29-5 ]
  • [ 24985-85-1 ]
  • [ 1093255-60-7 ]
YieldReaction ConditionsOperation in experiment
1% In a 24-well Bohdan block, ethyl 5-hydroxy-1 H-indole-2-carboxylate (0.100 g, 0.487 mmol), 2-(4-morpholinyl)ethanol (0.160 g, 1.22 mmol) and PS-triphenylphosphine (406 mg, 1.22 mmol) were dissolved in THF (1 ml_). Di-terf-butyl azodicarboxylate (1.22 M in THF, 1 ml.) was added and the block shaken overnight. The reactor block was drained into a second Bohdan block and rinsed with THF. 1 N LiOH (1 mL) was added and the reactor block shaken for 6 hours at RT. 1 N HCI (1 mL) was added and the block was drained into a 24-well plate, rinsed with THF and the solvent evaporated. The residue was dissolved in DMF and filtered to remove salts. To the DMF solution was added 3-[3-(aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5- chlorobenzonitrile (50 mg, 0.161 mmol) followed by HATU (61.1 mg, 0.161 mmol) and DIPEA (30 muL, 0.222 mmol) and the reaction mixture stirred overnight. The resulting solution was diluted to 2 mL with MeOH. Purification was accomplished by Reverse-Phase HPLC (water/acetonitrile with 0.1 % TFA) to afford the title compound (0.003 g, 1%) as a glass. 1H NMR (400 MHz, CDCI3;/ delta ppm 9.05 - 9.11 (m, 1 H), 7.35 - 7.37 (m, 1 H), 7.34 (s, 1 H), 7.27 - 7.31 (m, 2 H), 7.15 - 7.18 (m, 1 H), 7.05 (d, 1 H), 7.02 (dd, 1 H), 6.99 (dd, 1 H), 6.79 (d, 1 H), 6.50 - 6.57 (m, 1 H), 4.73 (d, 2 H), 4.13 - 4.18 (m, 2 H), 3.72 - 3.79 (m, 4 H), 2.82 - 2.90 (m, 2 H), 2.60 - 2.69 (m, 4 H). LCMS m/z 583.1 (M+1 ).
  • 10
  • [ 622-40-2 ]
  • [ 306937-12-2 ]
  • C19H28N2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; dicyclohexyl-carbodiimide; In tetrahydrofuran; at 30℃; for 17.0h;Cooling with ice; General procedure: Compound (2) (8.0 g, 30 mmol) and DMAP (0.2 g, 1.6 mmol)were dissolved in a solution of THF (50 mL). Then DCC (11.63 g,56 mmol) in THF (20 ml) was added dropwise into above mixtureunder ice-bath. The ice-bath was removed after dropping, 2-(dimethylamino)ethanol (13.3 g, 149 mmol) in THF (30 mL) wasadded dropwise into the above mixture. The mixturewas stirred onoil bath at 30 C for seventeen hours. After completion of reaction,the reaction mixture was filtered off and the solvent was evaporated.The mixture was taken in AcOEt (50 mL 3). The organiclayer was combined and washed with water and brine, and driedover Na2SO4. Filtration and concentration in vacuo gave (3a) (6.10 g,60%) as a yellow viscous gel.
  • 11
  • [ 622-40-2 ]
  • [ 34334-96-8 ]
  • C10H16N4O3 [ No CAS ]
  • C10H16N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
63%; 31% With cyanomethylenetributyl-phosphorane; In toluene; at 90℃; for 18h;Sealed tube; General procedure: The reaction was performed in 2 batches. In a sealed tube, cyanomethylenetributyl phosphorane (9.28 mL, 35.40 mmol) was added to a solution of 3-methyl-5-nitro-lH- pyrazole (1.50 g, 1 1.80 mmol) and 3-hydroxymethyl-3-methyloxethane (3.53 mL, 35.40 mmol) in toluene (100 mL). The solution was heated at 60 C for 18 h. The 2 batches were combined and the solvent was evaporated in vacuo. The residue (black oil) was purified by column chromatography on silica gel (irregular SiOH, 15-40 muiotaeta, 330 g, liquid loading on DCM, mobile phase: heptane/EtOAc, gradient from 90: 10 to 50:50). The fractions containing the product were combined and evaporated to dryness to give 3.95 g of intermediate 303 (79% yield, orange oil) directly used as it in the next step.
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