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[ CAS No. 474799-41-2 ] {[proInfo.proName]}

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Chemical Structure| 474799-41-2
Chemical Structure| 474799-41-2
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Product Details of [ 474799-41-2 ]

CAS No. :474799-41-2 MDL No. :MFCD09835636
Formula : C8H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WYCVARGVMCGNMC-UHFFFAOYSA-N
M.W : 178.14 Pubchem ID :17960994
Synonyms :

Calculated chemistry of [ 474799-41-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.56
TPSA : 74.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.36
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.55 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.26 mg/ml ; 0.00705 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 0.961 mg/ml ; 0.0054 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 474799-41-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 474799-41-2 ]

* 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 [ 474799-41-2 ]
  • Downstream synthetic route of [ 474799-41-2 ]

[ 474799-41-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 185433-47-0 ]
  • [ 474799-41-2 ]
YieldReaction ConditionsOperation in experiment
68%
Stage #1: With sodium hydroxide; water In methanol at 80℃; for 0.5 h;
Stage #2: With hydrogenchloride In methanol; water
Stage #3: for 1 h; Heating / reflux
Z3 (5.30 g, 10 mmol) is stirred in MeOH (10 mL)/2 N NaOH (10 mL) for 30 min at 80 0C. The reaction mixture is acidified with 1 N HCl, the precipitate is filtered off and stirred in acetic acid (10 mL) for 1 h at boiling temperature. The mixture is cooled to RT, the precipitate is isolated by filtration and digested with water. Yield: 2.18 g (68 percent)
68%
Stage #1: With sodium hydroxide; water In methanol at 80℃; for 0.5 h;
Stage #2: for 1 h; Heating / reflux
A3 (5.30 g, 10 mmol) is stirred in MeOH (10 mL)/2 N NaOH (10 mL) for 30 min at 800C. The reaction mixture is acidified with 1 N HCl, the precipitate is filtered off and stirred in acetic acid (10 mL) for 1 h at boiling temperature. The mixture is cooled to RT, the precipitate is isolated by filtration and digested with water. Yield: 2.18 g (68 percent)
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 14, p. 4466 - 4480
[2] Patent: WO2008/152013, 2008, A1, . Location in patent: Page/Page column 16
[3] Patent: WO2008/152014, 2008, A2, . Location in patent: Page/Page column 16
  • 2
  • [ 58605-12-2 ]
  • [ 474799-41-2 ]
Reference: [1] Patent: US2005/70534, 2005, A1, . Location in patent: Page/Page column 13
  • 3
  • [ 4950-04-3 ]
  • [ 474799-41-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 10, p. 2891 - 2895
  • 4
  • [ 2516-96-3 ]
  • [ 474799-41-2 ]
Reference: [1] Patent: WO2008/152014, 2008, A2,
  • 5
  • [ 55233-05-1 ]
  • [ 474799-41-2 ]
Reference: [1] Patent: WO2008/152014, 2008, A2,
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