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[ CAS No. 5541-67-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5541-67-3
Chemical Structure| 5541-67-3
Chemical Structure| 5541-67-3
Structure of 5541-67-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5541-67-3 ]

CAS No. :5541-67-3 MDL No. :MFCD00864652
Formula : C10H9NO Boiling Point : -
Linear Structure Formula :NC5H2(CH3)CHCHCHCOH InChI Key :RPVGLMKJGQMQSN-UHFFFAOYSA-N
M.W : 159.18 Pubchem ID :71208
Synonyms :
NSC 130828
Chemical Name :5-Methylquinolin-8-ol

Calculated chemistry of [ 5541-67-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.73
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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.184 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.313 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0503 mg/ml ; 0.000316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 5541-67-3 ]

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 [ 5541-67-3 ]

* 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 [ 5541-67-3 ]
  • Downstream synthetic route of [ 5541-67-3 ]

[ 5541-67-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 3054-95-3 ]
  • [ 95-84-1 ]
  • [ 5541-67-3 ]
YieldReaction ConditionsOperation in experiment
58% 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
  • [ 95-84-1 ]
  • [ 56-81-5 ]
  • [ 5541-67-3 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 21, p. 6358 - 6365
[2] Journal of the Chemical Society, 1955, p. 4391
[3] Journal fuer Praktische Chemie (Leipzig), 1981, vol. 323, # 6, p. 979 - 984
[4] Journal of Fluorescence, 2018, vol. 28, # 5, p. 1121 - 1126
  • 3
  • [ 126403-57-4 ]
  • [ 5541-67-3 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 13-14, p. 2273 - 2282
[2] Patent: US2005/10048, 2005, A1, . Location in patent: Page/Page column 43
  • 4
  • [ 95-84-1 ]
  • [ 107-02-8 ]
  • [ 5541-67-3 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 84, p. 15458 - 15461
  • 5
  • [ 119-33-5 ]
  • [ 5541-67-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1981, vol. 323, # 6, p. 979 - 984
  • 6
  • [ 2598-30-3 ]
  • [ 5541-67-3 ]
Reference: [1] Helvetica Chimica Acta, 1956, vol. 39, p. 1676,1680
  • 7
  • [ 17012-44-1 ]
  • [ 5541-67-3 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 13-14, p. 2273 - 2282
  • 8
  • [ 148-24-3 ]
  • [ 5541-67-3 ]
Reference: [1] Helvetica Chimica Acta, 1956, vol. 39, p. 1676,1680
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