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[ CAS No. 638-41-5 ] {[proInfo.proName]}

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Chemical Structure| 638-41-5
Chemical Structure| 638-41-5
Structure of 638-41-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 638-41-5 ]

CAS No. :638-41-5 MDL No. :MFCD00058933
Formula : C6H11ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XHRRYUDVWPPWIP-UHFFFAOYSA-N
M.W : 150.60 Pubchem ID :69489
Synonyms :

Calculated chemistry of [ 638-41-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.43
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.36
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.414 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0387 mg/ml ; 0.000257 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.01 mg/ml ; 0.00671 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 638-41-5 ]

Signal Word:Danger Class:6.1,8
Precautionary Statements:P210-P233-P240-P241+P242+P243-P260-P264-P271-P280-P284-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P233-P405-P501 UN#:3277
Hazard Statements:H226-H314-H330 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 638-41-5 ]

* 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.

  • Upstream synthesis route of [ 638-41-5 ]
  • Downstream synthetic route of [ 638-41-5 ]

[ 638-41-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 71-41-0 ]
  • [ 32315-10-9 ]
  • [ 638-41-5 ]
Reference: [1] Journal of Chemical Research, 2004, # 10, p. 708 - 709
[2] Patent: WO2008/38175, 2008, A2, . Location in patent: Page/Page column 37
[3] European Journal of Medicinal Chemistry, 2012, vol. 54, p. 690 - 696
  • 2
  • [ 75-44-5 ]
  • [ 71-41-0 ]
  • [ 638-41-5 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, # 12, p. 2278 - 2286[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 12, p. 2540 - 2548
[3] Bulletin de la Societe Chimique de France, 1936, vol. <5>3, p. 1065
[4] Journal of the American Chemical Society, 1951, vol. 73, p. 3796
[5] Journal of the Chemical Society [Section] C: Organic, 1966, p. 346 - 350
  • 3
  • [ 71-41-0 ]
  • [ 638-41-5 ]
  • [ 2050-94-4 ]
Reference: [1] Journal of the Chemical Society, 1952, p. 514,540
  • 4
  • [ 638-41-5 ]
  • [ 161599-46-8 ]
  • [ 162204-20-8 ]
YieldReaction ConditionsOperation in experiment
94.2% With potassium phosphate In dichloromethane; isopropyl alcohol at 0 - 25℃; for 4 h; Inert atmosphere The compound of formula IV (100 g, 0.30 mol), K3PO4 (95.5 g, 0.45 mol), solvent (800 mL isopropanol: dichloromethane = 1.0:2.0, volume ratio) into the reaction flask, nitrogen protection, cooled to 0-10 ° C, was added dropwise under stirring n-pentyl chloroformate (54.2g, 0.36 mol) solution (200 mL, isopropanol: dichloromethane = 1.0: 2.0, volume ratio). The temperature of the dropping process was controlled at 0-10 ° C. and completed in 1 h. After the dropping, the temperature was naturally raised to 20-25 ° C and reacted for 4 hours. The reaction was completed until the raw material was completely detected. 400 mL of purified water was added to the feed solution, stirred for half an hour and then separated. The organic layer was washed once with 400 mL of hydrochloric acid solution (1 mol / L), the combined aqueous layers were extracted with 200 mL of dichloromethane, and the organic layers were combined. Washed once with 400 mL saturated brine, once with 400 mL of 5percent aqueous sodium bicarbonate, once with 400 mL of saturated brine and dried over anhydrous sodium sulfate. The desiccant was removed by filtration. The filtrate was concentrated to dryness under reduced pressure at 40 ° C. The residue was beaten with 80 mL of ether, filtered and dried to give a white solid (125.3 g, 0.28 mol, 94.2percent). HPLC content was 99.09percent.
93% With pyridine In dichloromethane at 0℃; for 1 h; 2 ', 3'-di-O-acetyl-5'-deoxy-5-fluorocytidine (8)48.6 mmol) was dissolved in dichloromethane (160 ml)Pyridine (16 ml) was added, cooled to 0 ° C, n-amyl chloroformate (9) (16 g) was added, stirred at 0 ° C for 1 h,The organic phase was washed with water (50 ml), dried over anhydrous magnesium sulfate, evaporated to dryness under reduced pressure, and the residue was taken up by the addition of methylene chloride (100 ml). The residue was extracted with dichloromethane Ethyl acetate (16 ml) was added, and petroleum ether (160 ml) was added dropwise. The mixture was stirred until the solid precipitated completely and filtrated to give a solid compound of 2 ', 3'-di-O-acetyl-5'-deoxy- - [(pentyloxy) carbonyl] cytidine (10) (20 g, 93percent).
90.6% With dmap; potassium carbonate In dichloromethane at 5℃; for 0.75 h; In an ice bath, the temperature is controlled at 5°C.Slowly dropping n-amyl chloroformate (21.5 mmol) into K2CO3 (21.7 mmol),Dimethylaminopyridine (2.46 mmol)The reaction was incubated for 45 min with a solution of 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine (14.5 mmol) in dichloromethane (30 mL).The mixture was filtered, and the filtrate was washed successively with 0.2 M hydrochloric acid (10 mL), water (10 mL) and saturated brine (10 mL), and dried over anhydrous sodium sulfate.The solvent was removed under reduced pressure to give a white solid (6.1 g, yield 90.6percent).
2.55 g With pyridine In dichloromethaneReflux Place 2.00 g (6 mmol; 1.0 eq.) of 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytydine and 12 mL ofdichloromethane in a 100 mL 3-neck round bottom flask equipped with a dropping funnel, reflux condenser, and magnetic stirring bar. After solid dissolution, 0.7 mL (9 mmol; 1.5 eq.) of pyridine was added. Next, 1.1 mL of n-pentyl chloroformate was placed in the dropping funnel and addeddrop-by-drop to the vigorously stirred starting solution, while maintaining the reacting mixture under soft reflux. When the n-pentyl chloroformate addition was completed, the solution was stirred for 1 h and then cooled to room temperature, poured into the separation funnel, and washed with 10 mLof aq. CuSO4, 10 mL of brine, and 10 mL of water, then dried over MgSO4. The clear solution was evaporated twice from 5 mL of the toluene solution giving 2.55 g of 1 as a white solid.

Reference: [1] Patent: CN106478751, 2017, A, . Location in patent: Paragraph 0010; 0022; 0039; 0040; 0041; 0042; 0043-0060
[2] Patent: CN102212095, 2016, B, . Location in patent: Paragraph 0062; 0063; 0064
[3] Patent: CN104744537, 2018, B, . Location in patent: Paragraph 0018; 0019; 0020; 0022; 0025; 0028
[4] Tetrahedron Letters, 2015, vol. 56, # 43, p. 5909 - 5913
[5] Bioorganic and Medicinal Chemistry, 2000, vol. 8, # 7, p. 1697 - 1706
[6] Patent: WO2008/131062, 2008, A2, . Location in patent: Page/Page column 37
[7] Patent: US2008/300399, 2008, A1, . Location in patent: Page/Page column 1; 4
[8] Patent: US2008/300399, 2008, A1, . Location in patent: Page/Page column 1; 4-5
[9] Patent: WO2009/42613, 2009, A1, . Location in patent: Page/Page column 56
[10] Patent: US2009/209754, 2009, A1, . Location in patent: Page/Page column 8
[11] Patent: WO2010/65586, 2010, A2, . Location in patent: Page/Page column 9; 24
[12] Patent: US2011/21769, 2011, A1, . Location in patent: Page/Page column 3; 5-6
[13] European Journal of Medicinal Chemistry, 2012, vol. 54, p. 690 - 696
[14] Organic Process Research and Development, 2016, vol. 20, # 3, p. 609 - 614
[15] Patent: CN103570781, 2016, B, . Location in patent: Paragraph 0012; 0036; 0037
[16] Molecules, 2018, vol. 23, # 1,
  • 5
  • [ 638-41-5 ]
  • [ 162204-20-8 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 13, p. 3348 - 3351
[2] Tetrahedron Letters, 2015, vol. 56, # 43, p. 5909 - 5913
[3] Tetrahedron Letters, 2015, vol. 56, # 43, p. 5909 - 5913
  • 6
  • [ 638-41-5 ]
  • [ 41108-04-7 ]
  • [ 27821-07-4 ]
  • [ 162204-20-8 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 13, p. 3348 - 3351
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