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[ CAS No. 2133-40-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2133-40-6
Chemical Structure| 2133-40-6
Structure of 2133-40-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2133-40-6 ]

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Product Citations

Product Details of [ 2133-40-6 ]

CAS No. :2133-40-6 MDL No. :MFCD00012708
Formula : C6H12ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HQEIPVHJHZTMDP-JEDNCBNOSA-N
M.W : 165.62 Pubchem ID :2733200
Synonyms :
Chemical Name :H-Pro-OMe.HCl

Calculated chemistry of [ 2133-40-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.81
TPSA : 38.33 ?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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 8.15 mg/ml ; 0.0492 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 8.29 mg/ml ; 0.0501 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.85
Solubility : 23.5 mg/ml ; 0.142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 2133-40-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2133-40-6 ]

* 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 [ 2133-40-6 ]

[ 2133-40-6 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 2133-40-6 ]
  • [ 132898-96-5 ]
  • (S)-5-{1-[(2-methoxycarbonyl)pyrrolidinyl]sulfonyl}isatin [ No CAS ]
  • 2
  • [ 17191-44-5 ]
  • [ 2133-40-6 ]
  • [ 842120-66-5 ]
  • 3
  • [ 59969-65-2 ]
  • [ 2133-40-6 ]
  • [ 863640-12-4 ]
  • 4
  • [ 2133-40-6 ]
  • [ 3290-06-0 ]
  • [ 221392-56-9 ]
YieldReaction ConditionsOperation in experiment
With tetra-(n-butyl)ammonium iodide; potassium carbonate; In water; N,N-dimethyl-formamide; a (+-)-Methyl N-(3,5-dichlorobenzyl)prolinate To methyl prolinate HCl (0.5 g), K2CO3 (1.25 g) and 3,5-dichlorobenzylchloride (0.59 g) in DMF (5 mL) was added tetrabutylammonium iodide (cat). The solution was stirred overnight, water was added, and the mixture was extracted with ethyl acetate. The organic layer was dried (Na2SO4), solvent was removed under reduced pressure, and silica gel flash chromatography (0.5percent methanol/CH2Cl2) yielded the desired product (0.65 g). ES(+) MS m/e=288.3 (M+H).
  • 5
  • [ 2133-40-6 ]
  • [ 13734-31-1 ]
  • C15H26N2O5 [ No CAS ]
  • 6
  • [ 813452-60-7 ]
  • [ 2133-40-6 ]
  • [ 38136-70-8 ]
  • 7
  • [ 5555-00-0 ]
  • [ 2133-40-6 ]
  • methyl (2-methyl-3-furoyl)-L-prolinoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With triethylamine; In dichloromethane; 21 mL of triethylamine was added upon stirring to a solution of 9.23 g of methyl ester of L-proline hydrochloride in 50 mL of methylene chloride. The reaction mixture was stirred during 10 min at 5C, then 7.21 g of <strong>[5555-00-0]2-methyl-3-furoyl chloride</strong> was added upon stirring, and the resulting mixture was stirred during 30 min at 5C and then left overnight. Triethylamine hydrochloride was filtered off, and the filtrate was washed with 10 mL of water and dried over calcium chloride. After removal of the solvent, the residue was dissolved in 10 mL of methylene chloride; the solution was washed with a mixture of 10 mL of concentrated hydrochloric acid and 40 mL of water, then with 30 mL of water, and finally dried over calcium chloride. After removal of the solvent, the residue was kept in a vacuum. Yield 6.5 g (55%), yellow syrup. 1H NMR spectrum (CDCl3), delta, ppm: 1.84-1.95 m (2H, H4-proline), 2.21-2.27 m (2H, H3-proline), 2.40 s (3H, CH3-furan), 3.51-3.67 m (2H, H5-proline), 3.69 s (3H, CH3-proline),4.56 br.t (1H, H2-proline, J 6.6 Hz), 6.4 br.s (1H, H4-furan), 7.19 br.s (1H, H5-furan). 13C NMR spectrum (CDCl3), delta, ppm: 13.31 (C3-furan), 20.27 (C4-proline),25.31 (C3-proline), 48.92 (C5-proline), 53.16 (C2-proline), 53.19 (CH3O), 109.57 (C4-furan), 115.66 (C3-furan), 139.93 (C5-furan), 156.16 (C2-furan), 164.74(CO-amide), 172.80 (CO-ester).
  • 8
  • [ 5555-00-0 ]
  • [ 2133-40-6 ]
  • ethyl (2-methyl-3-furoyl)-L-prolinoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% With triethylamine; In dichloromethane; General procedure: 21 mL of triethylamine was added upon stirring to a solution of 9.23 g of methyl ester of L-proline hydrochloride in 50 mL of methylene chloride. The reaction mixture was stirred during 10 min at 5C, then 7.21 g of <strong>[5555-00-0]2-methyl-3-furoyl chloride</strong> was added upon stirring, and the resulting mixture was stirred during 30 min at 5C and then left overnight. Triethylamine hydrochloride was filtered off, and the filtrate was washed with 10 mL of water and dried over calcium chloride. After removal of the solvent, the residue was dissolved in 10 mL of methylene chloride; the solution was washed with a mixture of 10 mL of concentrated hydrochloric acid and 40 mL of water, then with 30 mL of water, and finally dried over calcium chloride. After removal of the solvent, the residue was kept in a vacuum.
  • 9
  • [ 5779-93-1 ]
  • [ 2133-40-6 ]
  • methyl (2,3-dimethylbenzyl)-L-prolinate [ No CAS ]
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