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[ CAS No. 2967-93-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2967-93-3
Chemical Structure| 2967-93-3
Chemical Structure| 2967-93-3
Structure of 2967-93-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2967-93-3 ]

CAS No. :2967-93-3 MDL No. :MFCD06203924
Formula : C9H9FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KPJYZNQMHXINEO-UHFFFAOYSA-N
M.W : 168.17 Pubchem ID :22645471
Synonyms :

Calculated chemistry of [ 2967-93-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.65
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.539 mg/ml ; 0.00321 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.725 mg/ml ; 0.00431 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.13
Solubility : 0.124 mg/ml ; 0.000736 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 2967-93-3 ]

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 [ 2967-93-3 ]

* 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 [ 2967-93-3 ]
  • Downstream synthetic route of [ 2967-93-3 ]

[ 2967-93-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 2967-93-3 ]
  • [ 709-45-5 ]
YieldReaction ConditionsOperation in experiment
65% With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane; acetonitrile for 1.5 h; Reflux A solution of methyl 2-fluoro-5-methylbenzoate (6.72 g, 40 mmol)Was added to the reaction flask, CC14 (1 OOmL) was added, NBS (7.47 g, 42 mmol) was added, ΑIBN (1.29 g, 8 mmol)(100 mL) was added, washed with saturated NaCl (50 mL X3), dried over anhydrous magnesium sulfate, column chromatography (ΕΑ: Ρ = 1: 150), and the reaction mixture was heated to reflux. Afforded 6.4 g of white solid in 65percent yield.
55% With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 6.5 h; Inert atmosphere; Reflux A mixture of 1 f (4.67 g, 27.8 mmol), NBS (5.22 g, 29.2 mmol) and AIBN (2.73 g, 16.7 mmol) in CCI4 (280 mL) was refluxed under N2 for 6.5 h. The solvents were removed and the residue was suspended with ether. The solid was filtered off. The filtrate was concentrated and purified by silica gel chromatography to give desired product 1 g (3.8 g, 55percent yield)
13.5% With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 3 h; Inert atmosphere; Reflux The 2-fluoro-5-methyl benzoic acid methyl ester (100 mg, 0 . 60mmol), NBS (112 mg, 0 . 63mmol), AIBN (60 mg, 0 . 36mmol) is added in the reaction bottle, by adding CCl4(5 ml), Ar atmosphere reflow 3h, raw material a small amount of residual, reducing pressure and evaporating solvent, adding anhydrous ethyl ether (10 ml), vacuum filtration, filtrate turns on lathe does, column chromatography, to obtain 20 mg of white solid, yield 13.5percent.
13.5% With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 3 h; Reflux; Inert atmosphere Methyl 2-fluoro-5methylbenzoate (100 mg, 0.60 mmol), NBS (112 mg, 0.63 mmol), AIBN (60 mg, 0.36 mmol) were sequentially added to the reaction flask.Add CCl4 (5mL), reflux under Ar atmosphere for 3h, a small amount of raw materials remained,The solvent was evaporated under reduced pressure. EtOAc (EtOAc)The filtrate was spin-dried, column chromatography,20 mg of a white solid were obtained in a yield of 13.5percent.

Reference: [1] Patent: CN107098886, 2017, A, . Location in patent: Paragraph 0137; 0138
[2] Organic and Biomolecular Chemistry, 2018, vol. 16, # 17, p. 3189 - 3202
[3] Patent: WO2012/125521, 2012, A1, . Location in patent: Page/Page column 35; 36
[4] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 22, p. 3217 - 3220
[5] Patent: CN105461697, 2016, A, . Location in patent: Paragraph 0128; 0129; 0130
[6] Patent: CN108727343, 2018, A, . Location in patent: Paragraph 0245; 0247; 0248
[7] Patent: US2003/158256, 2003, A1,
[8] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 15, p. 4416 - 4420
  • 2
  • [ 2967-93-3 ]
  • [ 709-45-5 ]
Reference: [1] Bioorganic and medicinal chemistry, 2002, vol. 10, # 9, p. 3013 - 3021
  • 3
  • [ 321-12-0 ]
  • [ 74-88-4 ]
  • [ 2967-93-3 ]
YieldReaction ConditionsOperation in experiment
82% With potassium carbonate In acetoneHeating / reflux Example 143; Synthesis of (5)-5-{5-[(3,5-Bis-trifluoromethyl-benzyl)-(2-methyl-2H-tetrazol-5-yl)-amino]-7-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-benzo[b]azepin-l-ylmethyl}-2-fluoro-benzoic acid; Step 1; Preparation of 2-Fluoro-5-methyl-benzoic acid methyl ester; Heat a mixture of 2-fluoro-5-methyl-benzoic acid (1.0 g, 6.48 mmol), iodomethane (1.38g, 9.73 mmol), and potassium carbonate (2.68 g, 19.44 mmol) in acetone (20 mL) atreflux overnight. Cool the reaction and filter through Celite.(R).. Concentrate the filtrateunder reduced pressure to provide the title compound as a colorless gum (0.895 g, 82percent).
Reference: [1] Patent: WO2006/2342, 2006, A1, . Location in patent: Page/Page column 218-219
  • 4
  • [ 321-12-0 ]
  • [ 2967-93-3 ]
Reference: [1] Patent: US2003/158256, 2003, A1,
  • 5
  • [ 321-12-0 ]
  • [ 77-78-1 ]
  • [ 2967-93-3 ]
Reference: [1] Bioorganic and medicinal chemistry, 2002, vol. 10, # 9, p. 3013 - 3021
  • 6
  • [ 18595-16-9 ]
  • [ 2967-93-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 15, p. 4416 - 4420
  • 7
  • [ 64113-84-4 ]
  • [ 2967-93-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 22, p. 3217 - 3220
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