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[ CAS No. 886365-02-2 ] {[proInfo.proName]}

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Chemical Structure| 886365-02-2
Chemical Structure| 886365-02-2
Structure of 886365-02-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886365-02-2 ]

CAS No. :886365-02-2 MDL No. :MFCD07375100
Formula : C7H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RMSVDYVOLGRLNJ-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :45790031
Synonyms :

Calculated chemistry of [ 886365-02-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.86
TPSA : 50.19 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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.504 mg/ml ; 0.00233 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.781 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.489 mg/ml ; 0.00226 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 886365-02-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 886365-02-2 ]

* 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 [ 886365-02-2 ]
  • Downstream synthetic route of [ 886365-02-2 ]

[ 886365-02-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1122090-37-2 ]
  • [ 886365-02-2 ]
YieldReaction ConditionsOperation in experiment
92% With potassium permanganate In water; acetone at 20℃; for 72 h; To a solution of 5-Bromo-4-methyl-2-vinyl-pyridine (600 mg, 3 mmol) in acetone-water (1:1, 54 ml) was added KMnO4 (957 mg, 6 mmol).
The mixture was stirred for 3 days at rt, at which point it was filtered, concentrated, and purified by column chromatograph to give 5-Bromo-4-methyl-pyridine-2-carboxylic acid (700 mg, 92percent) as white solid.
92% With potassium permanganate In water; acetone at 20℃; for 72 h; To a solution of 5-Bromo-4-methyl-2-vinyl-pyridine (600 mg, 3 mmol) in acetone-water (1:1, 54 ml) was added KMnO4 (957 mg, 6 mmol).
The mixture was stirred for 3 days at rt, at which point it was filtered, concentrated, and purified by column chromatograph to give 5-Bromo-4-methyl-pyridine-2-carboxylic acid (700 mg, 92percent) as white solid.
92% With potassium permanganate In water; acetone at 20℃; for 72 h; To a solution of 5-Bromo-4-methyl-2-vinyl-pyridine (600 mg, 3 mmol) in acetone-water (1:1, 54 ml) was added KMnO4 (957 mg, 6 mmol).
The mixture was stirred for 3 days at rt, at which point it was filtered, concentrated, and purified by column chromatograph to give 5-Bromo-4-methyl-pyridine-2-carboxylic acid (700 mg, 92percent) as white solid.
92% With potassium permanganate In water; acetone at 20℃; for 72 h; To a solution of 5-Bromo-4-methyl-2-vinyl-pyridine (600 mg, 3 mmol) in acetone-water (1:1, 54 ml) was added KMnO4 (957 mg, 6 mmol).
The mixture was stirred for 3 days at rt, at which point it was filtered, concentrated, and purified by column chromatograph to give 5-Bromo-4-methyl-pyridine-2-carboxylic acid (700 mg, 92percent) as white solid.

Reference: [1] Patent: US2011/71150, 2011, A1, . Location in patent: Page/Page column 33-34
[2] Patent: US2013/158040, 2013, A1, . Location in patent: Paragraph 0134
[3] Patent: US2013/158049, 2013, A1, . Location in patent: Paragraph 0168
[4] Patent: US2013/158066, 2013, A1, . Location in patent: Paragraph 0134
[5] Patent: WO2012/143329, 2012, A1,
  • 2
  • [ 886365-06-6 ]
  • [ 886365-02-2 ]
Reference: [1] Patent: WO2012/143329, 2012, A1, . Location in patent: Page/Page column 142-143
  • 3
  • [ 3430-26-0 ]
  • [ 124-38-9 ]
  • [ 886365-02-2 ]
Reference: [1] Patent: WO2016/109221, 2016, A1, . Location in patent: Page/Page column 129
  • 4
  • [ 3430-26-0 ]
  • [ 886365-02-2 ]
Reference: [1] Patent: US2011/71150, 2011, A1,
[2] Patent: US2013/158040, 2013, A1,
[3] Patent: US2013/158049, 2013, A1,
[4] Patent: US2013/158066, 2013, A1,
  • 5
  • [ 1122090-38-3 ]
  • [ 886365-02-2 ]
Reference: [1] Patent: WO2012/143329, 2012, A1,
  • 6
  • [ 67-56-1 ]
  • [ 886365-02-2 ]
  • [ 886365-06-6 ]
YieldReaction ConditionsOperation in experiment
49% for 14 h; Reflux To a solution of 5-Bromo-4-methyl-pyridine-2-carboxylic acid (650 mg, 3.0 mmol) in MeOH (2 ml) was added conc. H2SO4 (0.06 ml).
The mixture was refluxed for 14 h, after which it was cooled to 0° C., neutralized with saturated NaHCO3, filtered, concentrated, and purified by column chromatography to give 5-Bromo-4-methyl-pyridine-2-carboxylic acid methyl ester (340 mg, 49percent) as white solid.
49% for 14 h; Reflux To a solution of 5-Bromo-4-methyl-pyridine-2-carboxylic acid (650 mg, 3.0 mmol) in MeOH (2 ml) was added conc. H2SO4 (0.06 ml).
The mixture was refluxed for 14 h, after which it was cooled to 0° C., neutralized with saturated NaHCO3, filtered, concentrated, and purified by column chromatography to give 5-Bromo-4-methyl-pyridine-2-carboxylic acid methyl ester (340 mg, 49percent) as white solid.
49% for 14 h; Reflux To a solution of 5-Bromo-4-methyl-pyridine-2-carboxylic acid (650 mg, 3.0 mmol) in MeOH (2 ml) was added conc. H2SO4 (0.06 ml).
The mixture was refluxed for 14 h, after which it was cooled to 0° C., neutralized with saturated NaHCO3, filtered, concentrated, and purified by column chromatography to give 5-Bromo-4-methyl-pyridine-2-carboxylic acid methyl ester (340 mg, 49percent) as white solid.
49% for 14 h; Reflux To a solution of 5-Bromo-4-methyl-pyridine-2-carboxylic acid (650 mg, 3.0 mmol) in MeOH (2 ml) was added conc. H2SO4 (0.06 ml).
The mixture was refluxed for 14 h, after which it was cooled to 0° C., neutralized with saturated NaHCO3, filtered, concentrated, and purified by column chromatography to give 5-Bromo-4-methyl-pyridine-2-carboxylic acid methyl ester (340 mg, 49percent) as white solid.

Reference: [1] Patent: US2011/71150, 2011, A1, . Location in patent: Page/Page column 34
[2] Patent: US2013/158040, 2013, A1, . Location in patent: Paragraph 0135
[3] Patent: US2013/158049, 2013, A1, . Location in patent: Paragraph 0169
[4] Patent: US2013/158066, 2013, A1, . Location in patent: Paragraph 0135
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