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[ CAS No. 7417-18-7 ] {[proInfo.proName]}

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Chemical Structure| 7417-18-7
Chemical Structure| 7417-18-7
Structure of 7417-18-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7417-18-7 ]

CAS No. :7417-18-7 MDL No. :MFCD00002889
Formula : C9H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XLDRDNQLEMMNNH-UHFFFAOYSA-N
M.W : 152.19 Pubchem ID :81909
Synonyms :

Calculated chemistry of [ 7417-18-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.87
TPSA : 29.46 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 0.909 mg/ml ; 0.00597 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 0.952 mg/ml ; 0.00626 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.276 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 7417-18-7 ]

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 [ 7417-18-7 ]

* 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 [ 7417-18-7 ]
  • Downstream synthetic route of [ 7417-18-7 ]

[ 7417-18-7 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 75-21-8 ]
  • [ 7446-70-0 ]
  • [ 100-66-3 ]
  • [ 5020-41-7 ]
  • [ 7417-18-7 ]
  • [ 702-23-8 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1946, vol. 223, p. 403[2] Bulletin de la Societe Chimique de France, 1948, p. 818,821
  • 2
  • [ 7768-28-7 ]
  • [ 74-88-4 ]
  • [ 7417-18-7 ]
YieldReaction ConditionsOperation in experiment
82% With caesium carbonate In acetone at 0℃; for 0.833333 h; Inert atmosphere Step A: To a stirred suspension of 2-(2-hydroxyethyl)phenol (5 g, 36.2 mmol) and CS2CO3 (38.9 g, 108.7 mmol) in acetone (100 mL) was added iodomethane (6.2 g, 43.4 mmol) in an ice bath. The reaction mixture was stirred at 0 °C for 50 minutes. The mixture was filtered, the filtrate was concentrated under vacuum. The crude materials was extracted with EtOAc and water. The organic layer was dried over anhydrous Na2S04 and concentrated to afford 2-(2-methoxyphenyl)ethanol (4.5 g, 29.6 mmol, 82percent yield) as a yellow solid.
82% With caesium carbonate In acetone at 0℃; for 0.833333 h; To a stirred suspension of 2-(2-hydroxyethyl)phenol (5 g, 36.2 mmol) and Cs2C03 (38.9 g, 108.7 mmol) in acetone (100 mL) was added iodomethane (6.2 g, 43.4 mmol) in an ice bath. The reaction mixture was stirred at 0 °C for 50 minutes. The mixture was filtered, the filtrate was concentrated under vacuum. The crude materials were extracted with EtOAc and water. The organic layer was dried over anhydrous Na2S04 and concentrated to afford 2-(2-methoxyphenyl)ethanol (4.5 g, 29.6 mmol, 82percent yield) as a yellow solid.
Reference: [1] Patent: WO2015/142903, 2015, A2, . Location in patent: Page/Page column 96
[2] Patent: WO2015/140133, 2015, A1, . Location in patent: Page/Page column 108
[3] Patent: WO2003/103653, 2003, A1, . Location in patent: Page 184-185
  • 3
  • [ 27798-60-3 ]
  • [ 7417-18-7 ]
YieldReaction ConditionsOperation in experiment
57%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.5 h;
Stage #2: With sodium hydroxide; water In tetrahydrofuran
2- (2-Methoxy-phenyl)-ethanol; Lithium aluminum hydride (21 g, 0.55 mol) was added to a solution of (2-methoxy-phenyl) -acetic acid methyl ester (90 g, 0.50 mol) in anhydrous tetrahydrofuran (500 mL) at 0 °C. After stirred at 0 °C for 30 minutes, the mixture was treated with sodium hydroxide (5 percent aqueous solution, 180 g). The mixture was extracted three times with ethyl acetate (400 mL) and the combined organic layers were washed with a saturated aqueous solution of sodium chloride, dried over sodium sulfate, filtered, and evaporated to dryness to give 2- (2-methoxy-phenyl)-ethanol (43 g, 0.28 mol, 57 percent), which was used directly in the next step
Reference: [1] Patent: WO2005/75435, 2005, A1, . Location in patent: Page/Page column 139
[2] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 14, p. 3719 - 3735
  • 4
  • [ 93-25-4 ]
  • [ 7417-18-7 ]
Reference: [1] European Journal of Organic Chemistry, 1999, # 2, p. 463 - 470
[2] Heterocycles, 1998, vol. 49, # 1, p. 105 - 108
[3] Chemical and Pharmaceutical Bulletin, 1993, vol. 41, # 11, p. 2003 - 2006
[4] Angewandte Chemie - International Edition, 2015, vol. 54, # 36, p. 10596 - 10599[5] Angew. Chem., 2015, vol. 127, p. 10742 - 10745,4
[6] Journal of the American Chemical Society, 1964, vol. 86, p. 2902 - 2909
[7] Bulletin de la Societe Chimique de France, 1973, p. 3433 - 3436
[8] Tetrahedron Letters, 2002, vol. 43, # 43, p. 7777 - 7780
[9] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 2, p. 131 - 134
[10] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 14, p. 3719 - 3735
  • 5
  • [ 612-15-7 ]
  • [ 7417-18-7 ]
  • [ 13513-82-1 ]
  • [ 13513-82-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 5, p. 894 - 897
[2] Synlett, 2012, vol. 23, # 20, p. 2957 - 2960
  • 6
  • [ 914300-09-7 ]
  • [ 7417-18-7 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 42, p. 9832 - 9839
  • 7
  • [ 7768-28-7 ]
  • [ 74-88-4 ]
  • [ 7417-18-7 ]
Reference: [1] Patent: US5559111, 1996, A,
  • 8
  • [ 1072-53-3 ]
  • [ 578-57-4 ]
  • [ 7417-18-7 ]
Reference: [1] Synthesis, 2008, # 11, p. 1793 - 1797
  • 9
  • [ 914300-13-3 ]
  • [ 7417-18-7 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 42, p. 9832 - 9839
  • 10
  • [ 612-16-8 ]
  • [ 7417-18-7 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 42, p. 9832 - 9839
  • 11
  • [ 75-21-8 ]
  • [ 16750-63-3 ]
  • [ 7417-18-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1971, p. 4510 - 4518
[2] Journal of the American Chemical Society, 1961, vol. 83, p. 4825 - 4829
  • 12
  • [ 75-21-8 ]
  • [ 13139-86-1 ]
  • [ 7417-18-7 ]
Reference: [1] Annales de Chimie (Cachan, France), 1949, vol. <12> 4, p. 505,526
[2] Am. Perfumer, 1930, vol. 25, p. 75
[3] Helvetica Chimica Acta, 1945, vol. 28, p. 628,633
  • 13
  • [ 33224-90-7 ]
  • [ 7417-18-7 ]
Reference: [1] Chemische Berichte, 1941, vol. 74, p. 459,462
  • 14
  • [ 5339-85-5 ]
  • [ 7417-18-7 ]
Reference: [1] Journal of the Chemical Society, 1941, p. 652,657
  • 15
  • [ 13139-86-1 ]
  • [ 107-07-3 ]
  • [ 7417-18-7 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 2232
  • 16
  • [ 7768-28-7 ]
  • [ 77-78-1 ]
  • [ 7417-18-7 ]
Reference: [1] Journal of the Chemical Society, 1941, p. 652,657
  • 17
  • [ 75-21-8 ]
  • [ 100-66-3 ]
  • [ 7417-18-7 ]
Reference: [1] Journal of the Chemical Society, 1962, p. 4263 - 4264
  • 18
  • [ 75-21-8 ]
  • [ 7446-70-0 ]
  • [ 100-66-3 ]
  • [ 5020-41-7 ]
  • [ 7417-18-7 ]
  • [ 702-23-8 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1946, vol. 223, p. 403[2] Bulletin de la Societe Chimique de France, 1948, p. 818,821
  • 19
  • [ 7417-18-7 ]
  • [ 6342-77-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1935, vol. <5> 2, p. 327,333[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1935, vol. 201, p. 1387
  • 20
  • [ 7417-18-7 ]
  • [ 36449-75-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 11, p. 1271 - 1277
[2] European Journal of Organic Chemistry, 1999, # 2, p. 463 - 470
[3] Bulletin de la Societe Chimique de France, 1971, p. 4510 - 4518
[4] Chemische Berichte, 1941, vol. 74, p. 459,462
[5] Bulletin de la Societe Chimique de France, 1935, vol. <5> 2, p. 327,333[6] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1935, vol. 201, p. 1387
[7] Organometallics, 2014, vol. 33, # 21, p. 5940 - 5943
  • 21
  • [ 558-13-4 ]
  • [ 7417-18-7 ]
  • [ 36449-75-9 ]
Reference: [1] Patent: US6582351, 2003, B1,
  • 22
  • [ 1122-58-3 ]
  • [ 7417-18-7 ]
  • [ 124-63-0 ]
  • [ 121-44-8 ]
  • [ 36449-75-9 ]
Reference: [1] Patent: US6100293, 2000, A,
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