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[ CAS No. 908240-50-6 ] {[proInfo.proName]}

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Chemical Structure| 908240-50-6
Chemical Structure| 908240-50-6
Structure of 908240-50-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 908240-50-6 ]

CAS No. :908240-50-6 MDL No. :MFCD10699461
Formula : C7H3Cl2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :YJUVYWACDUJBDG-UHFFFAOYSA-N
M.W : 200.02 Pubchem ID :45789969
Synonyms :

Calculated chemistry of [ 908240-50-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.35
TPSA : 38.67 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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.125 mg/ml ; 0.000627 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.287 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0128 mg/ml ; 0.0000641 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 908240-50-6 ]

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 [ 908240-50-6 ]

* 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 [ 908240-50-6 ]
  • Downstream synthetic route of [ 908240-50-6 ]

[ 908240-50-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 21038-67-5 ]
  • [ 908240-50-6 ]
YieldReaction ConditionsOperation in experiment
82% With N-ethyl-N,N-diisopropylamine; trichlorophosphate In toluene at 25℃; for 18 h; To a mixture of pyrido[3,4-d]pyrimidine-2,4(1 H,3H)-dione (2b, 20.00 g, 122.60 mmol) and POCI3 (328.03 g, 2.14 mol) in toluene (200 mL) was added DIEA (31 .69 g, 245.20 mmol) dropwise and this reaction mixture stirred at 25°C overnight (18hr) to give suspension. The solvent and POCI3 was removed under vacuum, diluted with DCM (50 mL), neutralized with DIEA to pH=7 at -20°C and concentrated again, the residue was purified by column (20-50percent EA/PE) to give the product (2c, 20.00g, 99.99 mmol, 82percent yield) as a yellow solid. 1 H NMR (400 MHz, CHLOROFORM-d) δ 9.52 (s, 1 H), 8.92 (d, J=5.6 Hz, 1 H), 8.04 (d, J=5.6 Hz, 1 H). LCMS (m/z [M+H]+): 200.0.
41% With N-ethyl-N,N-diisopropylamine; trichlorophosphate In tolueneReflux To a mixture of pyrido[3,4-d]pyridine-2,4(1H,3H)-dione (2.0 g, 12.3 mmol) in toluene (50 mL) was added DIEA (3.15 g, 25 mmol) and POC13 (9.5 g, 61.4 mmol). The reaction mixture was refluxed overnight. The solution was concentrated in vacuo and the residue was taken in ethyl acetate, washed with aq. NaHCO3 and brine. The organics were dried and concentrated. The residue was purified by silica gel chromatography (25percent EA:PE)to give 1.0 g (41percent) of the title compound. ‘H NMR (400 MHz, DMSO-d6): ö 9.50 (s, 1H), 8.90 (d, 1H, J 5.2 Hz), 8.02 (d, 1H, J 5.2 Hz).
41% With N-ethyl-N,N-diisopropylamine; trichlorophosphate In tolueneReflux [00156j To a mixture of pyrido[3,4-d]pyridine-2,4(1H,3H)-dione (2 g, 12.3 mmol) in toluene (50 mL) was added DIEA (3.15 g, 25 mmol) and POC13 (9.5 g, 61.4 mmol). The reaction mixture was refluxed overnight. The solution was concentrated in vacuo and the residue was taken in ethyl acetate and washed with aq. NaHCO3 and brine. The organics were dried and concentrated. The residue was purified by silica gel chromatography (25percent EA:PE) to afford lg (4 1percent) of the title compound. ‘H NMR (400 MHz, DMSO-d6): ö 9.50 (s, 1H), 8.90 (d, 1H, J 5.2Hz), 8.02 (d, 1H, J 5.2Hz).
Reference: [1] Patent: WO2018/198077, 2018, A2, . Location in patent: Page/Page column 189; 197; 225; 226; 262; 263
[2] Patent: WO2014/151106, 2014, A1, . Location in patent: Paragraph 00109
[3] Patent: WO2016/44429, 2016, A1, . Location in patent: Paragraph 00154; 00156
  • 2
  • [ 7579-20-6 ]
  • [ 908240-50-6 ]
Reference: [1] Patent: US2011/319409, 2011, A1,
[2] Patent: WO2016/210330, 2016, A1,
[3] Patent: WO2018/198077, 2018, A2,
  • 3
  • [ 64188-97-2 ]
  • [ 908240-50-6 ]
Reference: [1] Patent: WO2014/151106, 2014, A1,
[2] Patent: WO2016/44429, 2016, A1,
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