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[ CAS No. 7083-19-4 ] {[proInfo.proName]}

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Chemical Structure| 7083-19-4
Chemical Structure| 7083-19-4
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Product Details of [ 7083-19-4 ]

CAS No. :7083-19-4 MDL No. :MFCD02261770
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CJVIGQCGJUDKOE-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :591398
Synonyms :

Calculated chemistry of [ 7083-19-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.29
TPSA : 26.3 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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.89 mg/ml ; 0.00593 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.33 mg/ml ; 0.00882 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.216 mg/ml ; 0.00144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 7083-19-4 ]

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 [ 7083-19-4 ]

* 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 [ 7083-19-4 ]
  • Downstream synthetic route of [ 7083-19-4 ]

[ 7083-19-4 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 613-84-3 ]
  • [ 74-88-4 ]
  • [ 7083-19-4 ]
YieldReaction ConditionsOperation in experiment
97% With tetra(n-butyl)ammonium hydroxide; sodium hydroxide In dichloromethane; water at 20℃; for 3 h; Stepi : 2-hydroxy-5-methylbenzaldehyde [613-84-3] was suspended in 5ml of dichloromethane and 5 ml of water. 1.47 ml (4.4 mmol, 3 eq.) of sodium hydroxide 1 N and 1.52 g (2.94 mmol, 2 eq.) of tetrabutyl ammonium hydroxide 50percent, then iodomethane (457 μl, 5 eq.) were added to the solution. The mixture was stirred 3h at room temperature. The reaction mixture was extracted 3 times with dichloromethane, the combined organic layers were washed with brine, dried with anhydrous MgSO4, filtered and concentrated in vacuo. The residue was purified by flash chromatography on silica gel (cyclohexane / ethyl acetate 9/1 ) to give 215 mg (yield 97percent) of 2-methoxy-5-methylbenzaldehyde.
89%
Stage #1: With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.5 h;
Stage #2: at 20℃;
General procedure: To a solution of the hydroxy-methylbenzaldehyde (34 mg,0.25 mmol) in anhydrous DMF (6.0 mL), K2CO3 (35 mg,0.25 mmol) was added and the mixture was stirred at room temperaturefor 30 minutes. Then, methyl iodide (30 μL, 68 mg,0.5 mmol) was added and the reaction was stirred at room temperatureovernight. The reaction was quenched by the additionof distilled water, and the aqueous phase was extracted threetimes with ethyl acetate. The combined organic phases weredried with MgSO4 and concentrated in vacuo. The residue waspurified by column chromatography on silica gel.
Reference: [1] Canadian Journal of Chemistry, 2012, vol. 90, # 11, p. 965 - 974
[2] Journal of Medicinal Chemistry, 2002, vol. 45, # 19, p. 4188 - 4201
[3] Patent: WO2010/66847, 2010, A1, . Location in patent: Page/Page column 70
[4] Indian Journal of Chemistry - Section B Organic Chemistry Including Medicinal Chemistry, 1990, vol. 29, # 9, p. 876 - 878
[5] Beilstein Journal of Organic Chemistry, 2018, vol. 14, p. 734 - 746
  • 2
  • [ 104-93-8 ]
  • [ 4885-02-3 ]
  • [ 7083-19-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 7, p. 3438 - 3444
[2] Patent: US4367234, 1983, A,
  • 3
  • [ 7048-40-0 ]
  • [ 7083-19-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 9, p. 1125 - 1128
[2] Angewandte Chemie - International Edition, 2017, vol. 56, # 39, p. 11807 - 11811[3] Angew. Chem., 2017, vol. 129, p. 11969 - 11973,5
  • 4
  • [ 104-93-8 ]
  • [ 7083-19-4 ]
Reference: [1] Journal of the American Chemical Society, 1924, vol. 46, p. 1521
  • 5
  • [ 74-83-9 ]
  • [ 613-84-3 ]
  • [ 7083-19-4 ]
Reference: [1] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1994, vol. 336, # 2, p. 121 - 128
  • 6
  • [ 22002-45-5 ]
  • [ 68-12-2 ]
  • [ 7083-19-4 ]
Reference: [1] Tetrahedron Asymmetry, 2006, vol. 17, # 4, p. 607 - 613
  • 7
  • [ 63113-79-1 ]
  • [ 7083-19-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 9, p. 1125 - 1128
[2] Angewandte Chemie - International Edition, 2017, vol. 56, # 39, p. 11807 - 11811[3] Angew. Chem., 2017, vol. 129, p. 11969 - 11973,5
  • 8
  • [ 104-93-8 ]
  • [ 74-90-8 ]
  • [ 7083-19-4 ]
Reference: [1] Chemische Berichte, 1898, vol. 31, p. 1151[2] Justus Liebigs Annalen der Chemie, 1907, vol. 357, p. 347
  • 9
  • [ 104-93-8 ]
  • [ 68-12-2 ]
  • [ 7083-19-4 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1955, vol. 240, p. 2241
  • 10
  • [ 613-84-3 ]
  • [ 77-78-1 ]
  • [ 7083-19-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1915, vol. 408, p. 238
  • 11
  • [ 7083-19-4 ]
  • [ 124937-73-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 2, p. 252 - 255
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