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[ CAS No. 7147-77-5 ] {[proInfo.proName]}

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Chemical Structure| 7147-77-5
Chemical Structure| 7147-77-5
Structure of 7147-77-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7147-77-5 ]

CAS No. :7147-77-5 MDL No. :MFCD00124191
Formula : C11H7NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RTSOJVJDKNKNFU-UHFFFAOYSA-N
M.W : 217.18 Pubchem ID :81567
Synonyms :

Calculated chemistry of [ 7147-77-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.35
TPSA : 76.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.257 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -3.5
Solubility : 0.0681 mg/ml ; 0.000314 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0744 mg/ml ; 0.000343 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 7147-77-5 ]

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 [ 7147-77-5 ]

* 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 [ 7147-77-5 ]
  • Downstream synthetic route of [ 7147-77-5 ]

[ 7147-77-5 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 98-01-1 ]
  • [ 100-01-6 ]
  • [ 7147-77-5 ]
YieldReaction ConditionsOperation in experiment
64% With hydrogenchloride; copper dichloride In water at -5℃; General procedure: The compounds 5-arylfuran-2-carbaldehydes (1-9) were synthesized and characterized according to the reported method[3,13].
Reference: [1] Heterocyclic Communications, 2003, vol. 9, # 6, p. 625 - 628
[2] Tetrahedron, 2013, vol. 69, # 48, p. 10292 - 10298
[3] Chinese Journal of Chemistry, 2014, vol. 32, # 7, p. 637 - 644
[4] New Journal of Chemistry, 2015, vol. 39, # 9, p. 7206 - 7210
[5] Asian Journal of Chemistry, 2013, vol. 25, # 14, p. 7738 - 7742
[6] Asian Journal of Chemistry, 2017, vol. 29, # 4, p. 735 - 741
[7] Angewandte Chemie - International Edition, 2014, vol. 53, # 8, p. 2181 - 2185[8] Angew. Chem., 2014, vol. 53, # 8, p. 2213 - 2217,5
[9] Russian Journal of Organic Chemistry, 2009, vol. 45, # 9, p. 1375 - 1381
[10] Chemistry - A European Journal, 2015, vol. 21, # 37, p. 12894 - 12898
[11] Kogyo Kagaku Zasshi, 1950, vol. 53, p. 81[12] Chem.Abstr., 1953, p. 2164
[13] Mem. Fac. Eng. Kyoto, 1952, vol. 14, p. 195,204
[14] Rocziniki Chem., 1953, vol. 27, p. 54,60[15] Chem.Abstr., 1954, p. 13678
[16] Kogyo Kagaku Zasshi, 1950, vol. 53, p. 81[17] Chem.Abstr., 1953, p. 2164
[18] Mem. Fac. Eng. Kyoto, 1952, vol. 14, p. 195,204
[19] Rocziniki Chem., 1953, vol. 27, p. 54,60[20] Chem.Abstr., 1954, p. 13678
[21] Arzneimittel-Forschung/Drug Research, 1983, vol. 33, # 10, p. 1411 - 1416
[22] Asian Journal of Chemistry, 2013, vol. 25, # 17, p. 9595 - 9600
[23] Journal of the Serbian Chemical Society, 2014, vol. 79, # 12, p. 1469 - 1475
[24] Green Chemistry, 2017, vol. 19, # 8, p. 1911 - 1918
[25] New Journal of Chemistry, 2014, vol. 38, # 10, p. 5075 - 5080
[26] Chemistry of Heterocyclic Compounds, 2018, vol. 54, # 5, p. 545 - 549[27] Khim. Geterotsikl. Soedin., 2018, vol. 54, # 5, p. 545 - 549,5
  • 2
  • [ 98-01-1 ]
  • [ 636-98-6 ]
  • [ 7147-77-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 11, p. 1677 - 1680
  • 3
  • [ 1899-24-7 ]
  • [ 24067-17-2 ]
  • [ 7147-77-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 19, p. 2681 - 2683
[2] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 10, p. 2481 - 2486
[3] Bulletin of the Korean Chemical Society, 2015, vol. 36, # 11, p. 2621 - 2626
  • 4
  • [ 98-01-1 ]
  • [ 456-27-9 ]
  • [ 7147-77-5 ]
Reference: [1] ACS Catalysis, 2015, vol. 5, # 6, p. 3900 - 3904
[2] Angewandte Chemie - International Edition, 2018, vol. 57, # 33, p. 10625 - 10629[3] Angew. Chem., 2018, vol. 130, p. 10785 - 10789,5
[4] Chemistry - A European Journal, 2015, vol. 21, # 46, p. 16427 - 16433
  • 5
  • [ 636-98-6 ]
  • [ 378185-02-5 ]
  • [ 7147-77-5 ]
Reference: [1] Synthesis, 2001, # 11, p. 1681 - 1685
  • 6
  • [ 98-01-1 ]
  • [ 100-00-5 ]
  • [ 7147-77-5 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 5, p. 1004 - 1011
  • 7
  • [ 636-98-6 ]
  • [ 7147-77-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 5, p. 663 - 673
  • 8
  • [ 98-01-1 ]
  • [ 100-05-0 ]
  • [ 7147-77-5 ]
Reference: [1] Tetrahedron Asymmetry, 2003, vol. 14, # 13, p. 1895 - 1904
[2] Russian Journal of Organic Chemistry, 2014, vol. 50, # 6, p. 833 - 839[3] Zh. Org. Khim., 2014, vol. 50, # 6, p. 850 - 856,7
[4] Tetrahedron, 2013, vol. 69, # 37, p. 7981 - 7987
  • 9
  • [ 98-01-1 ]
  • [ 7147-77-5 ]
Reference: [1] Russian Journal of Organic Chemistry, 2009, vol. 45, # 9, p. 1375 - 1381
  • 10
  • [ 586-78-7 ]
  • [ 7147-77-5 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 3, p. 375 - 378
[2] Organic Letters, 2002, vol. 4, # 3, p. 375 - 378
[3] Organic Letters, 2002, vol. 4, # 3, p. 375 - 378
  • 11
  • [ 13529-27-6 ]
  • [ 7147-77-5 ]
Reference: [1] Synthesis, 2001, # 11, p. 1681 - 1685
  • 12
  • [ 27329-70-0 ]
  • [ 586-78-7 ]
  • [ 7147-77-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 36, p. 7402 - 7417
  • 13
  • [ 636-98-6 ]
  • [ 27329-70-0 ]
  • [ 7147-77-5 ]
Reference: [1] Chemical Biology and Drug Design, 2017, vol. 89, # 4, p. 585 - 598
[2] Chemical Biology and Drug Design, 2018, vol. 91, # 1, p. 257 - 268
  • 14
  • [ 98-01-1 ]
  • [ 7147-77-5 ]
Reference: [1] Russian Journal of Organic Chemistry, 2009, vol. 45, # 9, p. 1375 - 1381
  • 15
  • [ 98-01-1 ]
  • [ 14368-49-1 ]
  • [ 7147-77-5 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2013, vol. 61, # 46, p. 10858 - 10863
  • 16
  • [ 100-01-6 ]
  • [ 7147-77-5 ]
Reference: [1] Tetrahedron, 2013, vol. 69, # 37, p. 7981 - 7987
[2] Journal of Agricultural and Food Chemistry, 2013, vol. 61, # 46, p. 10858 - 10863
  • 17
  • [ 98-01-1 ]
  • [ 100-02-7 ]
  • [ 7147-77-5 ]
Reference: [1] Russian Journal of Organic Chemistry, 2009, vol. 45, # 9, p. 1375 - 1381
  • 18
  • [ 1899-24-7 ]
  • [ 7147-77-5 ]
Reference: [1] Chemical Biology and Drug Design, 2017, vol. 89, # 4, p. 585 - 598
  • 19
  • [ 98-01-1 ]
  • [ 15873-51-5 ]
  • [ 7147-77-5 ]
Reference: [1] Acta Poloniae Pharmaceutica, 1992, vol. 49, # 5, p. 67 - 69
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