成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart 0 Sign in  

[ CAS No. 2491-20-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2491-20-5
Chemical Structure| 2491-20-5
Structure of 2491-20-5 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 2491-20-5 ]

Related Doc. of [ 2491-20-5 ]

Alternatived Products of [ 2491-20-5 ]
Product Citations

Product Details of [ 2491-20-5 ]

CAS No. :2491-20-5 MDL No. :MFCD00063663
Formula : C4H10ClNO2 Boiling Point : -
Linear Structure Formula :[CH3O2CCH(CH3)NH3]Cl InChI Key :IYUKFAFDFHZKPI-DFWYDOINSA-N
M.W : 139.58 Pubchem ID :2733257
Synonyms :
L-Alanine methyl ester (hydrochloride);Methyl L-Alaninate;L-Alanine methyl ester hydrochloride
Chemical Name :H-Ala-OMe.HCl

Calculated chemistry of [ 2491-20-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.3
TPSA : 52.32 ?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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : -0.58
Consensus Log Po/w : 0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.83
Solubility : 20.6 mg/ml ; 0.147 mol/l
Class : Very soluble
Log S (Ali) : -1.08
Solubility : 11.7 mg/ml ; 0.0841 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.04
Solubility : 153.0 mg/ml ; 1.1 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 2491-20-5 ]

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 [ 2491-20-5 ]

* 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 [ 2491-20-5 ]

[ 2491-20-5 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 2491-20-5 ]
  • [ 13734-31-1 ]
  • [ 19914-43-3 ]
  • 2
  • [ 108-86-1 ]
  • [ 2491-20-5 ]
  • [ 78603-91-5 ]
  • 3
  • [ 21947-97-7 ]
  • [ 2491-20-5 ]
  • [ 89028-36-4 ]
  • 4
  • [ 2491-20-5 ]
  • phenylmagnesium bromide [ No CAS ]
  • [ 78603-91-5 ]
  • 5
  • [ 5683-31-8 ]
  • [ 2491-20-5 ]
  • [ 80050-36-8 ]
  • 6
  • [ 100-59-4 ]
  • [ 2491-20-5 ]
  • [ 78603-91-5 ]
  • 7
  • [ 2491-20-5 ]
  • [ 53308-95-5 ]
  • (S)-2-((S)-2-tert-Butoxycarbonylamino-pentanoylamino)-propionic acid methyl ester [ No CAS ]
  • 8
  • [ 2491-20-5 ]
  • [ 51293-47-1 ]
  • (S)-2-((S)-2-tert-Butoxycarbonylamino-3-methoxy-propionylamino)-propionic acid methyl ester [ No CAS ]
  • 9
  • [ 51146-57-7 ]
  • [ 2491-20-5 ]
  • [ 354899-91-5 ]
  • 10
  • [ 96-81-1 ]
  • [ 2491-20-5 ]
  • N-acetyl-L-valinyl-L-alanine methyl ester [ No CAS ]
  • 11
  • [ 954147-36-5 ]
  • [ 2491-20-5 ]
  • Fmoc-Glu(tetrazole)-Ala-OMe [ No CAS ]
  • 12
  • [ 69651-48-5 ]
  • [ 2491-20-5 ]
  • [ 1004524-36-0 ]
YieldReaction ConditionsOperation in experiment
17.82 g With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 0 - 20℃; To a solution of 4-hydroxyphenylglycine (12 g, 71.860 mmol) in a 1:1 mixture of acetone and water was addeddi-tert-butyldicarbonate (16.5 mL, 71.8 mmol, 1 eq) andsodium bicarbonate (6.03 g, 0.11 mol, 1.5 eq). The solutionwas allowed to stir overnight, and then was quenched with theaddition of citric acid (pH 3) to pH 4. The aqueous layer was65 then extracted 2x with EtOAc and the combined organiclayers were washed with brine, dried over Na2S04 and concentratedto a white foam. The crude material (18.43 g, 69mmol (assumed)) was used without further purification bydissolving it in anhydrous DMF and treating sequentiallywith triethylamine (12.6 mL, 75.9 mmol, 1.3 eq), HOBT(9.32 g, 69 mmol, 1 eq) andAla-OMe HCl (9.63 g, 69 mmol,1 eq). The solution was then cooled to oo C. and EDC (19.55 5g, 0.1 mol, 1.5 eq) was added in one portion. The reaction wasallowed to warm to room temperature and stirred overnight.Water and EtOAc were added, the aqueous layer wasextracted 3x, and the combined organic layers were washedwith brine, dried over Na2S04 and concentrated. The residue 10was purified by flash chromatography (6% MeOH, 0.6%AcOH in DCM) to give a clear residue (17.82 g, 71% yield).Rf=0.39 (7% MeOH in DCM). 1H NMR (CDC13 , 600 MHz)o (ppm) 7.11 (d, 1=8.4 Hz, 2H), 6.64 (d, 1=8.4 Hz, 2H), 6.51 15(brd, 1=6.6 Hz, lH), 5.71 (brs, lH), 5.07 (brs, lH), 4.57-4.52(m, 1H),3.69(s,3H), 1.42-1.40(m, 12H). 13CNMR(CDC13 ,600 MHz) o (ppm) 173.2, 170.5, 156.6, 155.4, 129.0, 128.7(2C), 116.1 (2C), 80.5, 58.2, 52.7, 48.5, 28.4 (3C), 18.4. IR(film)vmax=1655, 1512,1450,1365,1215,1157,1049 cm-1. 20ESI HRMS calcd for [(M+NatJ C17H24N20 6 : 375.1526.found: 375.1532.
  • 13
  • [ 2491-20-5 ]
  • [ 37091-73-9 ]
  • [ 1032629-88-1 ]
  • 15
  • [ 2491-20-5 ]
  • [ 3543-75-7 ]
  • [ 1609623-17-7 ]
YieldReaction ConditionsOperation in experiment
63.3% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 1.9 - 20℃; for 4h;Inert atmosphere; (S)-2-(4--{5-[Bis-(2-chloro-ethyl)-amino]-l-methyl-lH-benzoimidazol-2-yl}-butyrylam propionic acid methyl ester: A 250 mL three neck round bottom flask equipped with a stir bar, thermocouple, cooling bath, addition funnel and nitrogen in/outlet was charged with 10 g (25.3 mmol) of <strong>[3543-75-7]<strong>[3543-75-7]bendamustine</strong> hydrochloride</strong>, 10.6 g (27.8 mmol) of HATU and 100 mL of DMF. The batch was cooled to 1.9C where 8.8 mL (6.54 g, 50.6 mmol) of DIPEA was added over 2 minutes. The reaction exothermed to 9C and became orange. A solution of 3.57 g (25.6 mmol) of L-alanine methyl ester hydrochloride and 6.2 mL (4.57 g, 35.4 mmol) of DIPEA in 20 mL of DMF was added drop-wise over 10 minutes at 4.9-5.7C. The reaction was slowly warmed to RT over one hour and stirred for three hours at which time an in process assay indicated the reaction was complete. The batch was quenched onto 400 mL of 1 : 1 ethyl acetate/DI water. The layers were separated, the organic was washed with 10% sodium hydrogen phosphate (I X 200 mL), 8% sodium bicarbonate 91 X 200 mL) and brine (1 X 200 mL), before drying over sodium sulfate, filtering and evaporating to dryness in vacuo. The residue was purified by chromatography using lOOg of silica gel 60, 230-400 mesh, eluting with 1%> MeOH/MDC (3 L), 2.5 % MeOH/MDC (1L) and 5% MeOH/MDC (500 mL) collecting -100 mL fractions. The product containing fractions were combined and concentrated to dryness in vacuo to yield 7.1 g (16.0 mmol, 63.3%) of the desired product as a white solid with an HPLC purity of 97.4A%. XH NMR (400 MHz, DMSO-d6) delta 8.25 (d, J= 6.92 Hz), 1H), 7.40 (d, J= 8.84 Hz, 1H), 6.92 (d, J = 2.2 Hz, 1H), 6.86 (dd, J= 2.32, 8.88 Hz), 4.25 (q, 1H), 3.72 (s, 8H), 3.71 (s, 3H), 3.62 (s, 3H), 2.87 (t, J= 7.48 Hz, 2H), 2.25 (t, J= 7.52 Hz, 2H), 1.99 (m, 2H), 1.26 (d, J= 7.32 Hz, 3H).
  • 16
  • [ 2491-20-5 ]
  • [ 100-58-3 ]
  • [ 78603-91-5 ]
  • 17
  • [ 5545-54-0 ]
  • [ 2491-20-5 ]
  • (S)-methyl 2-((S)-2-(((benzyloxy)carbonyl)amino)-3-(4-(tert-butoxy)phenyl)propanamido)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.3 g (S)-methyl 2-((S)-2-(((benzyloxy)carbonyl)amino)-3-(4-(tert-butoxy)phenyl)propanamido)propanoate To a solution of <strong>[5545-54-0](S)-2-(((benzyloxy)carbonyl)amino)-3-(4-(tert-butoxy)phenyl)propanoic acid</strong> (2.24 g, 6.03 mmol) and (S)-methyl 2-aminopropanoate hydrochloride (0.850 g, 6.09 mmol) in DCM (30.2 ml) at 0 C. was added solid HATU (2.408 g, 6.33 mmol). After 15 mins N-methylmorpholine (1.326 ml, 12.06 mmol) was added and the mixture was allowed to warm to RT, overnight. Added 1 N HCl 30 ml and extracted 3* with dichloromethane (30 mL), combined organics were dried over Na2SO4, filtered, and stripped to a wax. The residue was purified via normal phase chromatography, ISCO 80 grams silica, hexanes to ethyl acetate gradient, produced 1.3 grams. LCMS Condition E: retention time=0.97 mins 457.5 (M+1); 1H NMR (400 MHz, CHLOROFORM-d) delta 7.40-7.31 (m, 5H), 7.14-7.05 (m, J=8.1 Hz, 2H), 6.97-6.84 (m, 2H), 5.31 (s, 1H), 5.11 (s, 2H), 4.49 (s, 1H), 3.72 (s, 3H), 1.57 (br. s., 2H), 1.38-1.29 (m, 12H).
  • 18
  • [ 10601-99-7 ]
  • [ 2491-20-5 ]
  • C13H13NO3 [ No CAS ]
  • 19
  • [ 2491-20-5 ]
  • [ 2848-01-3 ]
  • Ph<SUB>2</SUB>P-C<SUB>2</SUB>H<SUB>4</SUB>-CO-Ala-OMe [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% General procedure: The corresponding 4-(Diphenylphosphino)benzoic acid (1 mmol) was dissolved in dichloromethane (50 mL). HOBt*H2O (1 mmol), TBTU(1 mmol) and DIPEA (0.5 mL, 4 mmol) were added and the mixture was left stirring at room temperature. After 1 h methyl ester (1 mmol) was added and the mixture was left stirring for the indicated period. After that, the reaction mixture was washed with NaHCO3 (3×50 mL, sat.aq.) and subjected to flash chromatography (hexane/EtOAc).
Recommend Products
Same Skeleton Products
Historical Records
; ;