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[ CAS No. 27667-34-1 ] {[proInfo.proName]}

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Chemical Structure| 27667-34-1
Chemical Structure| 27667-34-1
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Product Details of [ 27667-34-1 ]

CAS No. :27667-34-1 MDL No. :MFCD01463823
Formula : C10H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LJYFMHAOCYPGMX-UHFFFAOYSA-N
M.W : 175.18 Pubchem ID :600167
Synonyms :

Calculated chemistry of [ 27667-34-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.06
TPSA : 42.09 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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.48 mg/ml ; 0.00847 mol/l
Class : Soluble
Log S (Ali) : -1.49
Solubility : 5.62 mg/ml ; 0.0321 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0325 mg/ml ; 0.000185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 27667-34-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 27667-34-1 ]

* 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 [ 27667-34-1 ]
  • Downstream synthetic route of [ 27667-34-1 ]

[ 27667-34-1 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 27667-34-1 ]
  • [ 74-88-4 ]
  • [ 40335-00-0 ]
  • [ 32606-03-4 ]
  • [ 32606-04-5 ]
  • [ 32262-18-3 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1980, vol. 313, # 9, p. 751 - 755
  • 2
  • [ 186581-53-3 ]
  • [ 70254-44-3 ]
  • [ 27667-34-1 ]
  • [ 40335-00-0 ]
Reference: [1] Chemische Berichte, 1953, vol. 86, p. 957,963
  • 3
  • [ 70254-44-3 ]
  • [ 27667-34-1 ]
YieldReaction ConditionsOperation in experiment
54% With potassium carbonate; dimethyl sulfate In methanol; water; acetone 4-Methoxy-1H-quinolin-2-one
To a suspension of 2,4-dihydroxy quinoline (3.00 g, 18.6 mmol) and potassium carbonate (5.14 g, 37.2 mmol) in acetone (500 mL) was added dimethyl sulfate (2.1 mL, 22 mmol) and the resulting mixture heated at reflux during 5 hrs.
The solvent was removed in vacuo and the residue triturated in water.
The product was collected by filtration, washed with water and triturated from methanol to give 4-methoxy 2-quinolone (1.76 g, 54percent) as a white solid, that had identical 1H NMR data as reported (Reisch et al., Arch. Pharm., 1980, 313, 751-755).
Reference: [1] Patent: US2003/207868, 2003, A1,
[2] Patent: US2002/99208, 2002, A1,
  • 4
  • [ 14547-98-9 ]
  • [ 27667-34-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2738 - 2742
[2] Patent: EP1900732, 2008, A1, . Location in patent: Page/Page column 118
  • 5
  • [ 40335-00-0 ]
  • [ 27667-34-1 ]
Reference: [1] E-Journal of Chemistry, 2010, vol. 7, # 3, p. 1066 - 1070
[2] Asian Journal of Chemistry, 2012, vol. 24, # 10, p. 4726 - 4728
[3] Organic and biomolecular chemistry, 2003, vol. 1, # 24, p. 4380 - 4383
[4] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 7, p. 543 - 545
[5] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 7, p. 543 - 545
  • 6
  • [ 70254-43-2 ]
  • [ 77-78-1 ]
  • [ 27667-34-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 24, p. 6539 - 6546
[2] Archiv der Pharmazie (Weinheim, Germany), 1980, vol. 313, # 9, p. 751 - 755
  • 7
  • [ 5369-62-0 ]
  • [ 98751-18-9 ]
  • [ 27667-34-1 ]
  • [ 60623-06-5 ]
Reference: [1] Heterocycles, 2006, vol. 70, p. 279 - 294
  • 8
  • [ 105453-22-3 ]
  • [ 98751-18-9 ]
  • [ 27667-34-1 ]
Reference: [1] Heterocycles, 2006, vol. 70, p. 279 - 294
  • 9
  • [ 703-61-7 ]
  • [ 27667-34-1 ]
Reference: [1] Organic and biomolecular chemistry, 2003, vol. 1, # 24, p. 4380 - 4383
[2] E-Journal of Chemistry, 2010, vol. 7, # 3, p. 1066 - 1070
[3] Asian Journal of Chemistry, 2012, vol. 24, # 10, p. 4726 - 4728
  • 10
  • [ 14547-98-9 ]
  • [ 27667-34-1 ]
  • [ 76570-12-2 ]
  • [ 76570-18-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2738 - 2742
  • 11
  • [ 62-53-3 ]
  • [ 27667-34-1 ]
Reference: [1] E-Journal of Chemistry, 2010, vol. 7, # 3, p. 1066 - 1070
[2] Asian Journal of Chemistry, 2012, vol. 24, # 10, p. 4726 - 4728
  • 12
  • [ 14547-98-9 ]
  • [ 27667-34-1 ]
  • [ 74856-99-8 ]
  • [ 74856-98-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 2, p. 493 - 499
  • 13
  • [ 73818-55-0 ]
  • [ 134-20-3 ]
  • [ 27667-34-1 ]
Reference: [1] Chemische Berichte, 1980, vol. 113, # 9, p. 3086 - 3088
  • 14
  • [ 58915-18-7 ]
  • [ 27667-34-1 ]
Reference: [1] Journal of Chemical Research - Part S, 2003, # 10, p. 628 - 629
  • 15
  • [ 134-20-3 ]
  • [ 27667-34-1 ]
Reference: [1] Journal of Chemical Research - Part S, 2003, # 10, p. 628 - 629
  • 16
  • [ 611-36-9 ]
  • [ 27667-34-1 ]
Reference: [1] Patent: EP1900732, 2008, A1,
  • 17
  • [ 607-31-8 ]
  • [ 27667-34-1 ]
Reference: [1] Patent: EP1900732, 2008, A1,
  • 18
  • [ 96660-30-9 ]
  • [ 27667-34-1 ]
Reference: [1] Journal of Chemical Research - Part S, 2003, # 10, p. 628 - 629
  • 19
  • [ 27667-34-1 ]
  • [ 934687-51-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 6, p. 1527 - 1531
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