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[ CAS No. 56809-84-8 ] {[proInfo.proName]}

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Chemical Structure| 56809-84-8
Chemical Structure| 56809-84-8
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Product Details of [ 56809-84-8 ]

CAS No. :56809-84-8 MDL No. :MFCD09910258
Formula : C5H2Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LSVPLFVLCXIYHM-UHFFFAOYSA-N
M.W : 192.99 Pubchem ID :11849938
Synonyms :

Calculated chemistry of [ 56809-84-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.08
TPSA : 58.71 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.489 mg/ml ; 0.00253 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.308 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.441 mg/ml ; 0.00229 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 56809-84-8 ]

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 [ 56809-84-8 ]

* 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 [ 56809-84-8 ]
  • Downstream synthetic route of [ 56809-84-8 ]

[ 56809-84-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 56809-84-8 ]
  • [ 89284-39-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 17, p. 5352 - 5362
  • 2
  • [ 56809-84-8 ]
  • [ 89284-28-6 ]
Reference: [1] Patent: WO2013/186332, 2013, A1, . Location in patent: Page/Page column 51; 53
  • 3
  • [ 31872-64-7 ]
  • [ 56809-84-8 ]
YieldReaction ConditionsOperation in experiment
90% With trichlorophosphate In toluene at 20 - 100℃; To a suspension of 9-b (35 g, 147.52 mol) in toluene (50 mL) was added POCI3 (50 mL) at room temperature. The mixture was slowly heated to 100°C and stirred overnight at that temperature. The mixture was cooled to room temperature and concentrated. To the resulting residue ice-water was carefully added then the resulting mixture was extracted with ethyl acetate. The organic layers were separated, washed with water and brine, dried over anhydrous Na2S04 and evaporated. The intermediate 9-c was obtained (25 g, 90percent).
90% With trichlorophosphate In toluene at 100℃; To a suspension of 18-a (35 g, 147.52 mol) in toluene (50 mL) was added POCI3 (50 mL) at room temperature. The mixture was slowly heated to 100°C and stirred overnight at that temperature. The mixture was cooled to room temperature and concentrated. To the resulting residue ice-water was carefully added then the resulting mixture was extracted with ethyl acetate. The organic layers were separated, washed with water and brine, dried over anhydrous Na2S04 and evaporated. The intermediate 18-b was obtained (25 g, 90percent).
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 17, p. 5352 - 5362
[2] Patent: WO2013/186332, 2013, A1, . Location in patent: Page/Page column 51
[3] Patent: WO2013/186335, 2013, A1, . Location in patent: Page/Page column 76
[4] Patent: WO2009/108551, 2009, A2, . Location in patent: Page/Page column 66
  • 4
  • [ 5435-54-1 ]
  • [ 56809-84-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 17, p. 5352 - 5362
[2] Patent: WO2013/186332, 2013, A1,
[3] Patent: WO2013/186335, 2013, A1,
[4] Patent: WO2009/108551, 2009, A2,
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