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[ CAS No. 130-16-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 130-16-5
Chemical Structure| 130-16-5
Structure of 130-16-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 130-16-5 ]

CAS No. :130-16-5 MDL No. :MFCD00006788
Formula : C9H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :CTQMJYWDVABFRZ-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :2817
Synonyms :
5-Chloro-8-quinolinol;Dermofungin;NSC35083;Cloxyquin

Calculated chemistry of [ 130-16-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.78
TPSA : 33.12 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) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0741 mg/ml ; 0.000412 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.104 mg/ml ; 0.000582 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0327 mg/ml ; 0.000182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 130-16-5 ]

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 [ 130-16-5 ]

* 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 [ 130-16-5 ]
  • Downstream synthetic route of [ 130-16-5 ]

[ 130-16-5 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 3054-95-3 ]
  • [ 95-85-2 ]
  • [ 130-16-5 ]
YieldReaction ConditionsOperation in experiment
49% With hydrogenchloride In water at 111℃; for 24 h; General procedure: A 1N HCl solution (82.5 mL) was added to the aniline (~1 mmol) in a round bottom flask. To this was added acrolein diethyl acetal (2.5 mmol). The resulting solution was refluxed at 111 °C for 24 hours. After cooling to room temperature, the solution was neutralized (pH 7−8) by addition of solid Na2CO3. The product was then extracted into dichloromethane (3 x 100 mL), and the combined organic layers were dried over Na2SO4 and evaporated under reduced pressure. The crude residue was then purified by column chromatography (elution mixture of hexane with ethyl acetate or 15percent ethyl acetate/cyclohexane with methanol) to give the desired quinoline product.
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 46, p. 6436 - 6439
  • 2
  • [ 130-26-7 ]
  • [ 130-16-5 ]
Reference: [1] Synthetic Communications, 2009, vol. 39, # 9, p. 1534 - 1548
[2] Journal of Organic Chemistry, 2005, vol. 70, # 21, p. 8590 - 8593
  • 3
  • [ 148-24-3 ]
  • [ 773-76-2 ]
  • [ 130-16-5 ]
Reference: [1] Chemical Science, 2018, vol. 9, # 7, p. 1782 - 1788
[2] Journal of the Indian Chemical Society, 1945, vol. 22, p. 171
  • 4
  • [ 107-02-8 ]
  • [ 95-85-2 ]
  • [ 130-16-5 ]
Reference: [1] Patent: CN108191753, 2018, A, . Location in patent: Paragraph 0040; 0041; 0049; 0051; 0053; 0055
  • 5
  • [ 1198-14-7 ]
  • [ 130-16-5 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 37, p. 6695 - 6698
  • 6
  • [ 56-81-5 ]
  • [ 95-85-2 ]
  • [ 130-16-5 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 1222
[2] Journal of Fluorescence, 2018, vol. 28, # 5, p. 1121 - 1126
  • 7
  • [ 27037-46-3 ]
  • [ 130-16-5 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 21, p. 8590 - 8593
[2] Journal of Organic Chemistry, 2005, vol. 70, # 21, p. 8590 - 8593
  • 8
  • [ 101111-68-6 ]
  • [ 492-61-5 ]
  • [ 130-16-5 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 6, p. 2023 - 2034
  • 9
  • [ 1419402-06-4 ]
  • [ 130-16-5 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 6, p. 2023 - 2034
  • 10
  • [ 56-81-5 ]
  • [ 88-75-5 ]
  • [ 148-24-3 ]
  • [ 130-16-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1947, p. 969
[2] Roczniki Chemii, 1936, vol. 16, p. 519,522[3] Chem. Zentralbl., 1937, vol. 108, # I, p. 3142
  • 11
  • [ 10140-89-3 ]
  • [ 95-85-2 ]
  • [ 130-16-5 ]
Reference: [1] Patent: US2886568, 1956, ,
  • 12
  • [ 773-76-2 ]
  • [ 572-09-8 ]
  • [ 492-61-5 ]
  • [ 130-16-5 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 6, p. 2023 - 2034
  • 13
  • [ 148-24-3 ]
  • [ 130-16-5 ]
Reference: [1] Chemische Berichte, 1919, vol. 52, p. 193
[2] Acta Pharmaceutica Internationalia, 1951, vol. 2, p. 149,154
  • 14
  • [ 89-64-5 ]
  • [ 56-81-5 ]
  • [ 130-16-5 ]
Reference: [1] Journal of the Indian Chemical Society, 1952, vol. 29, p. 711
[2] Journal of the Indian Chemical Society, 1952, vol. 29, p. 711
[3] Journal of the Indian Chemical Society, 1945, vol. 22, p. 169
[4] Journal of the Indian Chemical Society, 1952, vol. 29, p. 711
  • 15
  • [ 16862-11-6 ]
  • [ 130-16-5 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 18, p. 2763
  • 16
  • [ 89-64-5 ]
  • [ 95-85-2 ]
  • [ 130-16-5 ]
Reference: [1] Yakugaku Zasshi, 1941, vol. 61, p. 257,260
  • 17
  • [ 148-24-3 ]
  • [ 773-76-2 ]
  • [ 130-16-5 ]
Reference: [1] Chemical Science, 2018, vol. 9, # 7, p. 1782 - 1788
[2] Journal of the Indian Chemical Society, 1945, vol. 22, p. 171
  • 18
  • [ 130-16-5 ]
  • [ 773-76-2 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 107, p. 88311 - 88315
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