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[ CAS No. 851785-21-2 ] {[proInfo.proName]}

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Chemical Structure| 851785-21-2
Chemical Structure| 851785-21-2
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Quality Control of [ 851785-21-2 ]

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Product Details of [ 851785-21-2 ]

CAS No. :851785-21-2 MDL No. :MFCD29037384
Formula : C11H16ClNO4S Boiling Point : -
Linear Structure Formula :- InChI Key :VUUYKOLKOIYVCR-PPHPATTJSA-N
M.W : 293.77 Pubchem ID :91933723
Synonyms :

Calculated chemistry of [ 851785-21-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.88
TPSA : 94.84 ?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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 1.28 mg/ml ; 0.00437 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.435 mg/ml ; 0.00148 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.383 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.61

Safety of [ 851785-21-2 ]

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

Application In Synthesis of [ 851785-21-2 ]

* 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 [ 851785-21-2 ]

[ 851785-21-2 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 851785-21-2 ]
  • [ 4659-45-4 ]
  • C18H17Cl2NO5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 0 - 20℃; for 12.0h; EXAMPLE 16 [0322] This example describes the synthesis of which was prepared according to the procedure below. [0323] To a solution of 0.2 mmol of compound 8.4 (Example 8c or 8e) in 1 mmol of Et3N and 5 mL of dry CH2C12 was added 0.22 mmol of 2,6- dichlorobenzoyl chloride at 0C, the resulting mixture was stirred at room temperature for 12 hours. The solvent was removed and the residue was dried in vacuo. Subsequently, the residue was treated with 0. 8 mmol of LiOH-H20 in 2 mL of THF and 0.5 mL of H20. After stirring at room temperature for 30 minutes, the reaction mixture was added 1.0 mL of 1. ON aq. HC1. The organic solvent was removed, and the residue was diluted with 10 mL of brine. The mixture was extracted with EtOAc and the extract was dried with anhydrous Na2SO4. The solvent was removed and the residue was dried in vacuo to give the desired compound in 65% yield. 1H NMR (400 MHz, CD30D) 6 7.92 (s, 1 H), 7. 82 (d, J=6. 85 Hz, 1 H), 7.71 (d, J=6. 85 Hz, 1 H), 7.56 (t, J=7. 83 Hz, 1 H), 7.34 (m, 3 H), 5. 08 (dd, J=9. 78, 4.89 Hz, 1 H), 3.45 (dd, J=14. 67,4. 89 Hz, 1 H), 3.14 (dd, J=14. 67,9. 78 Hz, 1 H), 3.08 (s, 3 H) ppm; ESI-MS (m/z) : (M+H+) 416.00.
  • 2
  • C17H14Cl2N2O3 [ No CAS ]
  • [ 851785-21-2 ]
  • C28H27Cl2N3O6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In DMF (N,N-dimethyl-formamide); at 20℃; for 14.0h; k) 1 equivalent of compound 18.10, 1 equivalent compound 8.4 (Example 8c or 8e), and 3 equivalents of DIEA were dissolved in DMF. 1.1 equivalent of HATU was added. The reaction was stirred at room temperature for 14 hours. The reaction mixture was diluted with ethyl acetate and washed with water, brine. The combined organics were dried with MgS04, filtered, and concentrated. The residue was then purified on silica gel column chromatography (gradient elution using ethyl acetate and hexanes) to provide pure intermediate ester. The ester was dissolved in methanol followed by addition of 2 equivalents of 1M LiOH (aq). Upon completion, the excess solvents were removed under reduced pressure and the resulting acid was then purified by reverse phase HPLC to give pure compound 18.
  • 3
  • C16H13Cl3O3 [ No CAS ]
  • [ 851785-21-2 ]
  • C27H26Cl3NO6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In DMF (N,N-dimethyl-formamide); at 20℃; for 14.0h; f) 1 equivalent of compound 20.5, 1 equivalent of compound 8.4 (Example 8c or 8e), and 3 equivalents of DIEA were dissolved in DMF. 1.1 equivalent of HATU was added. The reaction was stirred at room temperature for 14 hours. The reaction mixture was diluted with ethyl acetate and washed with water, brine. The combined organics were dried with MgS04, filtered, and concentrated. The residue was then purified on silica gel column chromatography (gradient elution using ethyl acetate and hexanes) to provide pure compound 20.6.
  • 4
  • [ 851785-26-7 ]
  • [ 851785-21-2 ]
YieldReaction ConditionsOperation in experiment
98% With hydrogen;palladium on activated charcoal; In methanol; The compound 8.9 was hydrogenated (Pd/C, MeOH,) with a hydrogen balloon to afford compound 8.4 (yield 98%). ESI-MS (m/z) : (M+H+) 258.
  • 5
  • [ 67-56-1 ]
  • (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic acid [ No CAS ]
  • [ 851785-21-2 ]
YieldReaction ConditionsOperation in experiment
95% With thionyl chloride; at 0 - 20℃; 20 g of (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic acid was charged in 100 ml Methanol and reaction mass cooled to 0-5C. Thionyl chloride (12 g) was added drop wise below 10C and reaction mass was stirred at room temperature. After completion of reaction, solvents were distilled under vacuum followed by addition of isopropyl ether (100 ml) and filtered the solid to get 23 g of methyl (S)-2-amino-3-(3- (methylsulfonyl)phenyl)propanoate hydrochloride (Yield-95%)
  • 6
  • [ 851784-82-2 ]
  • [ 851785-21-2 ]
  • [ 851785-70-1 ]
YieldReaction ConditionsOperation in experiment
91.8% 2-(ieri-butoxycarbonyl)-5,7-dichloro- l,2,3,4-tetrahydroisoquinoline-6-carboxylic acid (20 g), HATU (27.5 g) was charged in DMF (60 ml) and diisopropyl ethylamine (22,2 g) was added. Reaction mass was cooled to 0-5C and added methyl (S)-2-amino-3-(3- (m.ethylsuIfonyl)phenyl)propanoate hydrochloride (17.6g) lot wise at 0-5C. Temperature of reaction mass was raised to room temperature. Stirred and reaction monitored by TLC. After completion of reaction, Water (100 ml) and MDC (100 ml) was added. Stirred and separated the layers. Organic layer washed with brine and 10% sodium carbonate solution. Organic layer distilled and charged 1 N HC1 (100 ml) to the residue. After complete hydrolysis pH of reaction mass was adjusted to 5.0-5.5 using sodium hydroxide solution. Reaction mass was filtered and solid so obtained was dried to get (S)-2-(5 ,7-dichloro- 1 ,2,3 ,4- tetrahydroisoquinoline-6-carb^ acid (25 g, (0185) 91.8% yield).
  • 7
  • [ 851784-82-2 ]
  • [ 851785-21-2 ]
  • tert-butyl (S)-5,7-dichloro-6-((1-methoxy-3-(3-(methylsulfonyl)phenyl)-1-oxopropan-2-yl)carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
2-(ieri-butoxycarbonyl)-5,7-dichloro- l,2,3,4-tetrahydroisoquinoline-6-carboxylic acid (20.0g) was added to 50.0 ml of DMF followed by addition of DIPEA (37.2 g), HATU (27.4g) and stirred the reaction mass for 30 min at room temperature. Charged methyl (S)-2- amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride (17.6g) and stirred the reaction mass at 100C for 1-2 hrs. After completion of reaction, cooled the reaction mass to 30-35C, charged the reaction mass to the mixture of ethyl acetate (200ml) and water (200 ml) and stirred for 15-30 min at 30-35C. Separated the ethyl acetate and washed with acidic water (200ml water + 18ml of cone. HC1) followed by washing with water. Distilled the ethyl acetate at 40-45C to get tert-butyl (S)-5,7-dichloro-6-((l-methoxy-3-(3- (xnethylsulfonyl)phenyl)- l-oxopropan-2-yl)carbamoyl)-3,4-dihydro isoquinoline-2( lH)- carboxylate (40g, crude).
  • 8
  • [ 851785-21-2 ]
  • methyl (2S)-2-(2,6-dichloro-4-((((3-hydroxyphenyl)(methyl)phosphoryl)methyl)amino)benzamido)-3-(3-(methylsulfonyl)phenyl)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; Step D: methyl (2S)-2-(2,6-dichloro-4-((((3-hydroxyphenyl)(methyl)phosphoryl)methyl)amino)benzamido)-3-(3-(methylsulfonyl)phenyl)propanoate (Compound 29.4) Compound 11.4 was dissolved in DMF and <strong>[851785-21-2]methyl (2s)-2-amino-3-(3-(methylsulfonyl)phenyl)propionate hydrochloride</strong> (2 eq) was added, followed by DIPEA (10 eq) and HATU (2.5 eq). After stirring at normal temperature for 4 hours, 10 ml of dilute hydrochloric acid solution was added, and extracted with EA three times, and the organic phases were combined and spun-dried. Purification was made by reverse phase, and spun-dried under reduced pressure at 45 C. to obtain the target product.
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