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[ CAS No. 59870-43-8 ] {[proInfo.proName]}

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Chemical Structure| 59870-43-8
Chemical Structure| 59870-43-8
Structure of 59870-43-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59870-43-8 ]

CAS No. :59870-43-8 MDL No. :MFCD08234547
Formula : C8H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :YPNGRZOYTLZRBD-UHFFFAOYSA-N
M.W : 179.61 Pubchem ID :252879
Synonyms :

Calculated chemistry of [ 59870-43-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.95
TPSA : 51.8 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.169 mg/ml ; 0.000943 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.165 mg/ml ; 0.00092 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0468 mg/ml ; 0.000261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 59870-43-8 ]

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 [ 59870-43-8 ]

* 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 [ 59870-43-8 ]
  • Downstream synthetic route of [ 59870-43-8 ]

[ 59870-43-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 607-68-1 ]
  • [ 59870-43-8 ]
YieldReaction ConditionsOperation in experiment
72% With ammonia In tetrahydrofuran; water at 20℃; To a solution of 2,4-dichloroquinazoline (2.0 g, 10 mmol) in THF (10 mL), was added ammonia (28-30percent in water, 18 mL).
The reaction mixture was stirred at room temperature overnight.
The reaction mixture was diluted with EtOAc, washed with saturated NaHCO3, water and brine, dried over Na2SO4, filtered and evaporated.
The resulting solid was washed with EtOAc to give the title compound (1.3 g, 72percent).
1H NMR (400 MHz, DMSO-d6) δ 7.52-7.48 (m, 1H), 7.6-7.58 (m, 1H), 7.8-7.76 (m, 1H), 8.22-8.20 (m, 1H), 8.32 (bs, 2H).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 11, p. 1175 - 1179
[2] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 10, p. 2565 - 2569
[3] Patent: US2008/306053, 2008, A1, . Location in patent: Page/Page column 65
[4] Journal of the American Chemical Society, 1948, vol. 70, p. 4264
[5] Journal of Medicinal Chemistry, 2008, vol. 51, # 24, p. 7855 - 7865
[6] European Journal of Medicinal Chemistry, 2012, vol. 47, # 1, p. 283 - 298
[7] Journal of Medicinal Chemistry, 2012, vol. 55, # 20, p. 8603 - 8614
  • 2
  • [ 607-68-1 ]
  • [ 59870-43-8 ]
Reference: [1] Patent: US2001/44535, 2001, A1,
  • 3
  • [ 77767-98-7 ]
  • [ 59870-43-8 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 4264
  • 4
  • [ 1336-21-6 ]
  • [ 607-68-1 ]
  • [ 59870-43-8 ]
Reference: [1] Patent: US3956495, 1976, A,
  • 5
  • [ 86-96-4 ]
  • [ 59870-43-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 10, p. 2565 - 2569
[2] Patent: US3956495, 1976, A,
  • 6
  • [ 86-96-4 ]
  • [ 59870-43-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 47, # 1, p. 283 - 298
  • 7
  • [ 67-56-1 ]
  • [ 77767-98-7 ]
  • [ 7664-41-7 ]
  • [ 59870-43-8 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 4264
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