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[ CAS No. 42839-08-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 42839-08-7
Chemical Structure| 42839-08-7
Chemical Structure| 42839-08-7
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Product Details of [ 42839-08-7 ]

CAS No. :42839-08-7 MDL No. :MFCD12197317
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PYFMAAFCQDFHJX-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :13360715
Synonyms :

Calculated chemistry of [ 42839-08-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.12
TPSA : 52.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : -0.31
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : -0.12
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.79
Solubility : 24.5 mg/ml ; 0.161 mol/l
Class : Very soluble
Log S (Ali) : -0.32
Solubility : 72.3 mg/ml ; 0.475 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.16 mg/ml ; 0.00766 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 42839-08-7 ]

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

Application In Synthesis of [ 42839-08-7 ]

* 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 [ 42839-08-7 ]
  • Downstream synthetic route of [ 42839-08-7 ]

[ 42839-08-7 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 42839-08-7 ]
  • [ 39513-54-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1957, vol. 66, p. 276,289
[2] Yakugaku Zasshi, 1953, vol. 73, p. 598,600[3] Chem.Abstr., 1954, p. 9362
[4] Zhurnal Obshchei Khimii, 1955, vol. 25, p. 2313,2314, 2315; engl. Ausg. S. 2285, 2286
[5] Gazzetta Chimica Italiana, 1952, vol. 82, p. 652,655, 660
[6] Journal of the American Chemical Society, 1953, vol. 75, p. 1933,1934
  • 2
  • [ 220769-83-5 ]
  • [ 64-17-5 ]
  • [ 42839-08-7 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
  • 3
  • [ 14080-23-0 ]
  • [ 42839-08-7 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
[2] Inorganic Chemistry, 2018, vol. 57, # 11, p. 6266 - 6282
  • 4
  • [ 31519-62-7 ]
  • [ 42839-08-7 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
  • 5
  • [ 31519-62-7 ]
  • [ 64-17-5 ]
  • [ 42839-08-7 ]
Reference: [1] Inorganic Chemistry, 2018, vol. 57, # 11, p. 6266 - 6282
  • 6
  • [ 42839-08-7 ]
  • [ 150728-12-4 ]
YieldReaction ConditionsOperation in experiment
83% With sodium t-butanolate In ethanol for 1 h; Inert atmosphere The 2 - (2 - methoxy phenoxy) malonamide (II) (35.0 g, 156.1 mmol) dissolved in ethanol (600 ml) in, are tertiary butanol sodium (30.0 g, 312.2 mmol) and 2 - pyrimidine formic acid ethyl ester (III) (23.8 g, 156.1 mmol), stirred under the protection of nitrogen reflux 1 h, TLC detection reaction is completed. Recovering the ethanol, the residue with water (200 ml) mixed beating, filtering, a little water to wash the filter cake, drying, to obtain compound 5 - (2 - methoxyphenoxy) - 1H - [2, 2'] - bipyridyl - 4, 6 - dione (IV) 40.5 g, yield is 83percent.
Reference: [1] Patent: CN104193687, 2017, B, . Location in patent: Paragraph 0112; 0122; 0130-0132
  • 7
  • [ 42839-08-7 ]
  • [ 150728-13-5 ]
Reference: [1] Patent: CN104193687, 2017, B,
  • 8
  • [ 42839-08-7 ]
  • [ 150727-06-3 ]
Reference: [1] Patent: CN104193687, 2017, B,
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