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[ CAS No. 2879-20-1 ]

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Chemical Structure| 2879-20-1
Chemical Structure| 2879-20-1
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Product Details of [ 2879-20-1 ]

CAS No. :2879-20-1 MDL No. :MFCD00006823
Formula : C10H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HGVWMTAIIYNQSI-UHFFFAOYSA-N
M.W :178.18 Pubchem ID :76143
Synonyms :

Calculated chemistry of [ 2879-20-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.51
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 4.9 mg/ml ; 0.0275 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 24.7 mg/ml ; 0.139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.308 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 2879-20-1 ]

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 [ 2879-20-1 ]

* 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 [ 2879-20-1 ]
  • Downstream synthetic route of [ 2879-20-1 ]

[ 2879-20-1 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 7338-03-6 ]
  • [ 2879-20-1 ]
YieldReaction ConditionsOperation in experiment
82% With Dess-Martin periodane In dichloromethane at 0 - 20℃; for 16 h; Inert atmosphere General procedure: Method B: to a solution of compound 4a (1.65 g, 9.94 mmol) inanhydrous CH2Cl2 (100 mL) stirred at 0 C under argon was addedDess-Martin reagent (5.06 g,11.93 mmol). The mixture was allowedto warm to room temperature after 10 min and stirred for 16 h. Thereaction was quenched with a saturated sodium bicarbonate solution and salts were filtered off. The filtrate was extracted withCH2Cl2. The combined organic layers were dried over MgSO4,filtered and evaporated under reduced pressure. Purification bysilica column chromatography using CH2Cl2 as eluent gave thedesired ketone 5a (1.42 g, 87percent) as a pale yellow solid.
Reference: [1] European Journal of Medicinal Chemistry, 2015, vol. 105, p. 80 - 105
  • 2
  • [ 493-09-4 ]
  • [ 75-36-5 ]
  • [ 2879-20-1 ]
Reference: [1] Farmaco, 1996, vol. 51, # 3, p. 215 - 217
[2] European Journal of Medicinal Chemistry, 1997, vol. 32, # 6, p. 529 - 534
[3] Tetrahedron, 2007, vol. 63, # 2, p. 474 - 491
  • 3
  • [ 1197-09-7 ]
  • [ 106-93-4 ]
  • [ 2879-20-1 ]
Reference: [1] DRP/DRBP Org.Chem., [2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 21, p. 693
[3] Patent: US1964973, 1932, ,
[4] Tetrahedron Letters, 1997, vol. 38, # 25, p. 4459 - 4462
  • 4
  • [ 493-09-4 ]
  • [ 2879-20-1 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3445
[2] Journal of the American Chemical Society, 1949, vol. 71, p. 2050,2052[3] Journal of the American Chemical Society, 1950, vol. 72, p. 3795
[4] Patent: US2383874, 1942, ,
  • 5
  • [ 29668-44-8 ]
  • [ 2879-20-1 ]
Reference: [1] European Journal of Medicinal Chemistry, 2015, vol. 105, p. 80 - 105
  • 6
  • [ 493-09-4 ]
  • [ 108-24-7 ]
  • [ 2879-20-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 13, p. 2668 - 2674
  • 7
  • [ 2879-20-1 ]
  • [ 4442-54-0 ]
Reference: [1] Patent: WO2004/26829, 2004, A2, . Location in patent: Page/Page column 76-77
[2] Journal of the Chemical Society, 1957, p. 3445
[3] Patent: US2383874, 1942, ,
  • 8
  • [ 2879-20-1 ]
  • [ 57672-33-0 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3445
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