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[ CAS No. 77449-94-6 ] {[proInfo.proName]}

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Chemical Structure| 77449-94-6
Chemical Structure| 77449-94-6
Structure of 77449-94-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 77449-94-6 ]

CAS No. :77449-94-6 MDL No. :MFCD09749867
Formula : C5H10ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YEJFFQAGTXBSTI-VKKIDBQXSA-N
M.W : 167.59 Pubchem ID :12310682
Synonyms :
Chemical Name :(2R,4R)-4-Hydroxypyrrolidine-2-carboxylic acid hydrochloride

Calculated chemistry of [ 77449-94-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 40.65
TPSA : 69.56 ?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) : -9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -2.37
Log Po/w (WLOGP) : -0.78
Log Po/w (MLOGP) : -3.07
Log Po/w (SILICOS-IT) : -0.67
Consensus Log Po/w : -1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.68
Solubility : 802.0 mg/ml ; 4.79 mol/l
Class : Highly soluble
Log S (Ali) : 1.45
Solubility : 4700.0 mg/ml ; 28.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.66
Solubility : 763.0 mg/ml ; 4.55 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 77449-94-6 ]

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 [ 77449-94-6 ]

* 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 [ 77449-94-6 ]

[ 77449-94-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 77449-94-6 ]
  • [ 114676-59-4 ]
YieldReaction ConditionsOperation in experiment
100% With thionyl chloride; at 0 - 75℃; for 4.5h; Cis-4-hydroxy-D-proline hydrochloride 3A (12.8 g, 76.38 mmol) was dissolved in anhydrous methanol (120 mL) at room temperature,Cooled to 0 , dichloro sulfoxide (10.27g, 86.31mmol),Heated to 75 C, refluxed for 4.5 hours, and allowed to react overnight at room temperature.The solvent was taken off in vacuo to give a white solid 3B (13.83 g, yield 100%).
With thionyl chloride; at 0 - 20℃; for 6h; PREPARATION 26 (2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester Add thionyl chloride (1.81 mol, 213.8 g, 1.5 eq) drop wise to a solution of (2R,4R)-4-hydroxy-pyrrolidine-2-carboxylic acid hydrochloride (1.19 mol, 200 g) in dry methanol (2 L) at 0 C. under a nitrogen atmosphere. Upon complete addition, warm the reaction mixture to room temperature and stir for 6 h. Concentrate the reaction mixture under reduced pressure to obtain the corresponding methyl ester hydrochloride.
With thionyl chloride; for 3h;Reflux; To a solution of A (16.56 g, 98.8 mmol) in CH3OH (150 mL) was added SOCI2 (35.26 g, 296.4 mmol) at room temperature and the mixture was heated to reflux for 3 h. The solvent was removed in vacuo and the off-white solid obtained was used in next step without further purification.
With thionyl chloride; at 0 - 60℃; for 4h;Inert atmosphere; To a solution of17 (20 mmol, 3.36 g) in anhydrousMeOH (40 mL) was added dropwise thionyl chloride (24 mmol, 1.74 mL) at 0 Cunder N2 atmosphere. The mixture was stirred at 60 C for 4 h. After completion of thereaction (monitored by TLC), the resulting mixture was concentrated in vacuo to give the crude product 18 as a white solid, the crude productwas used directly without further purification. 1H NMR (400 MHz, D2O) delta4.66-4.61 (m, 2H), 3.82 (s, 3H), 3.47-3.40 (m, 2H), 2.52-2.33 (m, 2H). 13C NMR (100 MHz, D2O) delta 170.7,68.9, 58.4, 53.8, 53.4, 36.7.
With thionyl chloride; at 0 - 80℃; for 3.5h; cis-4-Hydroxy-D-proline hydrochloride (200 g, 1.19 mol) was dissolved in MeOH (2 L) in four-neck flask (equipped with mechanical stirrer, reflux condenser, dropping funnel and septum) and was cooled to 0 C. Thionyl chloride (95.8 mL, 1.31 mol) was added dropwise to the reaction mixture for 1.5 h (maintain a temperature 0 C.). The reaction mixture was warmed to room temperature for 1 h and heated to reflux for 1 h. The reaction mixture was cooled to room temperature (overnight), transferred to round-bottom-flask and concentrated. The gel-like residue was evaporated with CHCl3 (3*1 L) and dried under high vacuum for 1 h at 50 C. (water bath). The residue was crumbled with spatula, suspended in Et2O (1 L) and placed in ultrasound bath for 40 minutes (2*20 minutes). The white solid was filtered, washed with Et2O (2*0.5 L) and dried under high vacuum for 4 h at 50 C. (water bath) to give 234.6 g of the crude product that was used in the next step without further purification. ESI+MS m/z=146 (M+1)+; 1H NMR (700 MHz, D2O) delta 4.75 (d, J=3.1 Hz, 1H), 4.74 (d, J=3.0 Hz, 1H), 4.70 (qt, J=4.2, 1.6 Hz, 2H), 3.92 (s, 7H), 3.57-3.50 (m, 5H), 2.59 (ddd, J=14.4, 10.1, 4.2 Hz, 3H), 2.51-2.47 (m, 2H).

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