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[ CAS No. 5467-57-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5467-57-2
Chemical Structure| 5467-57-2
Chemical Structure| 5467-57-2
Structure of 5467-57-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5467-57-2 ]

CAS No. :5467-57-2 MDL No. :MFCD00023940
Formula : C10H6ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ICNCOMYUODLTAI-UHFFFAOYSA-N
M.W : 207.61 Pubchem ID :230582
Synonyms :

Calculated chemistry of [ 5467-57-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.71
TPSA : 50.19 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) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 3.28
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0458 mg/ml ; 0.000221 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0203 mg/ml ; 0.000098 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.0418 mg/ml ; 0.000201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 5467-57-2 ]

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

Application In Synthesis of [ 5467-57-2 ]

* 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 [ 5467-57-2 ]
  • Downstream synthetic route of [ 5467-57-2 ]

[ 5467-57-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 5467-57-2 ]
  • [ 10447-29-7 ]
Reference: [1] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1938, vol. 125, p. 60,69
[2] Journal of the American Chemical Society, 1946, vol. 68, p. 1837,1838
  • 2
  • [ 5467-57-2 ]
  • [ 157915-68-9 ]
  • [ 15733-89-8 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2714,2716
  • 3
  • [ 15733-89-8 ]
  • [ 5467-57-2 ]
YieldReaction ConditionsOperation in experiment
87% for 24 h; Heating / reflux 2-Hydroxyquinoline-4- carboxylic acid (34, 2.57 g, 13.6 MMOL) and POCI3 (25 mL) were refluxed for 24 h. The reaction mixture was poured onto crushed-ice (300 g). The solid that separated was filtered, washed with water, and dried well under high vacuum afforded 2.47 g (87percent) white flasks of desired PRODUCT. 1H NMR (CDCI3, 300 MHz): 8 8.67 (d, 1H, J = 8.4 Hz), 7.91 (d, 1H, J = 8.1 Hz), 7.83 (s, 1H), 7.67 (t, 1H, J = 7.2 Hz), 7.54 (t, 1H, J = 7.2 Hz); LCMS (m/z): 208 (MH+).
Reference: [1] Patent: WO2005/30774, 2005, A1, . Location in patent: Page/Page column 23
[2] Journal of the American Chemical Society, 1946, vol. 68, p. 1837,1838
[3] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1938, vol. 125, p. 60,69
  • 4
  • [ 15733-89-8 ]
  • [ 5467-57-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 5, p. 1322 - 1324
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4629 - 4635
[3] Journal of the Korean Chemical Society, 2013, vol. 57, # 2, p. 241 - 245
  • 5
  • [ 83674-64-0 ]
  • [ 2258-42-6 ]
  • [ 5467-57-2 ]
Reference: [1] Synthetic Communications, 2012, vol. 42, # 5, p. 658 - 666
  • 6
  • [ 40614-43-5 ]
  • [ 5467-57-2 ]
Reference: [1] Bollettino Scientifico della Facolta di Chimica Industriale di Bologna, 1951, vol. 9, p. 82
[2] Yakugaku Zasshi, 1948, vol. 68, p. 123,125[3] Chem.Abstr., 1953, p. 8073
  • 7
  • [ 5467-61-8 ]
  • [ 5467-57-2 ]
Reference: [1] Chemische Berichte, 1938, vol. 71, p. 387,393
  • 8
  • [ 4053-40-1 ]
  • [ 5467-57-2 ]
Reference: [1] Yakugaku Zasshi, 1948, vol. 68, p. 123,125[2] Chem.Abstr., 1953, p. 8073
  • 9
  • [ 91-56-5 ]
  • [ 5467-57-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4629 - 4635
  • 10
  • [ 5467-57-2 ]
  • [ 2372-45-4 ]
  • [ 10222-61-4 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1931, vol. 269, p. 422,425
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