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[ CAS No. 21740-23-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 21740-23-8
Chemical Structure| 21740-23-8
Structure of 21740-23-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21740-23-8 ]

CAS No. :21740-23-8 MDL No. :MFCD00672145
Formula : C19H15Cl3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 429.68 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 21740-23-8 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 101.54
TPSA : 61.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.46
Log Po/w (XLOGP3) : 5.45
Log Po/w (WLOGP) : 4.73
Log Po/w (MLOGP) : 3.89
Log Po/w (SILICOS-IT) : 4.66
Consensus Log Po/w : 4.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.8
Solubility : 0.000674 mg/ml ; 0.00000157 mol/l
Class : Moderately soluble
Log S (Ali) : -6.51
Solubility : 0.000134 mg/ml ; 0.000000313 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.6
Solubility : 0.000108 mg/ml ; 0.000000252 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.82

Safety of [ 21740-23-8 ]

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 [ 21740-23-8 ]

* 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 [ 21740-23-8 ]
  • Downstream synthetic route of [ 21740-23-8 ]

[ 21740-23-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 80339-59-9 ]
  • [ 21740-23-8 ]
YieldReaction ConditionsOperation in experiment
77% With hydrogenchloride; acetic acid; acetyl chloride In 1,4-dioxane; chloroform at 13 - 15℃; Inert atmosphere Example 3 Preparation of 1-[3,5-di-O-(p-chlorobenzoyl)]-2-deoxy-alpha-D-ribofuranosyl-chloride.1-O-methyl-3,5-di-O-p-chlorobenzoyl-2-deoxy-alpha/beta-D-ribose (15.94 g), glacial acetic acid (60 mL), anhydrous chloroform (30 mL), anhydrous dioxane (30 mL) and acetyl chloride (0.87 g) were added into a 4-neck, 250 mL round-bottom flask. Under stirring and nitrogen, gaseous HCl was fed (11.5 g) subsurface while the temperature was maintained between 13 to 15° C. 1-[3,5-di-O-(p-chlorobenzoyl)]-2-deoxy-alpha-D-ribofuranosyl-chloride slowly crystallized out during HCl feeding. The slurry was stirred at 12° C. for 20 minutes after HCl feeding was complete. The product was collected and rinsed with anhydrous hexanes (20 mL). After drying, 12.4 g of 1-[3,5-di-O-(p-chlorobenzoyl)]-2-deoxy-alpha-D-ribofuranosyl-chloride was isolated as white powder (77percent yield).
Reference: [1] Patent: US2010/249394, 2010, A1, . Location in patent: Page/Page column 4-5
  • 2
  • [ 122-01-0 ]
  • [ 51255-17-5 ]
  • [ 21740-23-8 ]
Reference: [1] Patent: US2010/249394, 2010, A1, . Location in patent: Page/Page column 4
  • 3
  • [ 452-51-7 ]
  • [ 122-01-0 ]
  • [ 21740-23-8 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 1-2, p. 11 - 40
[2] Nucleosides and Nucleotides, 1998, vol. 17, # 9-11, p. 1937 - 1948
  • 4
  • [ 931-86-2 ]
  • [ 21740-23-8 ]
  • [ 2353-33-5 ]
Reference: [1] Patent: EP2048151, 2009, A1, . Location in patent: Page/Page column 3
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