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[ CAS No. 1210419-26-3 ] {[proInfo.proName]}

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Chemical Structure| 1210419-26-3
Chemical Structure| 1210419-26-3
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Product Details of [ 1210419-26-3 ]

CAS No. :1210419-26-3 MDL No. :MFCD14698111
Formula : C7H5BrFNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AYMMPTHLFMQVFH-UHFFFAOYSA-N
M.W : 234.02 Pubchem ID :46311204
Synonyms :

Calculated chemistry of [ 1210419-26-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.17
TPSA : 39.19 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.302 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.567 mg/ml ; 0.00242 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.135 mg/ml ; 0.000575 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 1210419-26-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1210419-26-3 ]

* 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 [ 1210419-26-3 ]
  • Downstream synthetic route of [ 1210419-26-3 ]

[ 1210419-26-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 67-56-1 ]
  • [ 1052714-46-1 ]
  • [ 1210419-26-3 ]
YieldReaction ConditionsOperation in experiment
99% at 20℃; for 2 h; Synthesis of methyl 6-bromo-5-fluoropicolinate
To a solution of 6-bromo-5-fluoropicolinic acid (1.0 equiv.) in methanol (0.2 M) was added H2SO4 (4.2 equiv.) and the reaction was stirred at room temperature for two hours.
Upon completion of the reaction as monitored by LC/MS, the reaction was diluted with ethyl acetate and quenched slowly with saturated aqueous NaHCO3.
The reaction was poured into a separatory funnel and extracted with ethyl acetate.
The organic phase was dried with magnesium sulfate, filtered, and concentrated in vacuo to provide methyl 6-bromo-5-fluoropicolinate as a white solid (>99percent). LC/MS=233.9/235.9 (M+H), Rt=0.69 min.
99%
Stage #1: at 20℃; for 2 h;
Stage #2: With sodium hydrogencarbonate In water
Synthesis of methyl 6-bromo-5-fluoropicolinate[00151] To a solution of 6-bromo-5-fluoropicolinic acid (1.0 equiv.) in methanol (0.2 M) was added H2S04 (4.2 equiv.) and the reaction was stirred at room temperature for two hours. Upon completion of the reaction as monitored by LC/MS, the reaction was diluted with ethyl acetate and quenched slowly with saturated aqueous NaHC03. The reaction was poured into a separatory funnel and extracted with ethyl acetate. The organic phase was dried with magnesium sulfate, filtered, and concentrated in vacuo to provide methyl 6-bromo-5-fluoropicolinate as a white solid (>99percent). LCMS (m/z): 233.9/235.9 (MH+), R, = 0.69 min.
99%
Stage #1: at 20℃; for 2 h;
Stage #2: With sodium hydrogencarbonate In water; ethyl acetate
To a solution of 6-bromo-5-fluoropicolinic acid (1.0 equiv.) in methanol (0.2 M) was added H2SO4 (4.2 equiv.) and the reaction was stirred at room temperature for two hours. Upon completion of the reaction as monitored by LC/MS, the reaction was diluted with ethyl acetate and quenched slowly with saturated aqueous NaHCO3. The reaction was poured into a separatory funnel and extracted with ethyl acetate. The organic phase was dried with magnesium sulfate, filtered, and concentrated in vacuo to provide methyl 6-bromo-5-fluoropicolinate as a white solid (>99percent). LC/MS=233.9/235.9 (M+H), Rt=0.69 min.
99% at 20℃; for 2 h; To a solution of 6-bromo-5-fluoropicolinic acid (1.0 equiv.) in methanol (0.2 M) was added H2SO4 (4.2 equiv.) and the reaction was stirred at room temperature for two hours. Upon completion of the reaction as monitored by LC/MS, the reaction was diluted with ethyl acetate and quenched slowly with saturated aqueous NaHCO3. The reaction was poured into a separatory funnel and extracted with ethyl acetate. The organic phase was dried with magnesium sulfate, filtered, and concentrated in vacuo to provide methyl 6-bromo-5-fluoropicolinate as a white solid (>99percent). LC/MS=233.9/235.9 (M+H), Rt=0.69 min.
99% at 20℃; for 2 h; Synthesis of methyl 6-bromo-5-fluoropicolinate To a solution of 6-bromo-5-fluoropicolinic acid (1.0 equiv.) in methanol (0.2 M) was added H2SO4 (4.2 equiv.) and the reaction was stirred at room temperature for two hours. Upon completion of the reaction as monitored by LC/MS, the reaction was diluted with ethyl acetate and quenched slowly with saturated aqueous NaHC03. The reaction was poured into a separatory funnel and extracted with ethyl acetate. The organic phase was dried with magnesium sulfate, filtered, and concentrated in vacuo to provide methyl 6-bromo-5-fiuoropicolinate as a white solid (>99percent). LC/MS = 233.9/235.9 (M+H), Rt = 0.69 min.
99% at 20℃; for 2 h; Synthesis of methyl 6-bromo-5-fluoropicolinate To a solution of 6-bromo-5-fluoropicolinic acid (1.0 equiv.) in methanol (0.2 M) was added H2SO4 (4.2 equiv.) and the reaction was stirred at room temperature for two hours. Upon completion of the reaction as monitored by LC/MS, the reaction was diluted with ethyl acetate and quenched slowly with saturated aqueous NaHC03. The reaction was poured into a separatory funnel and extracted with ethyl acetate. The organic phase was dried with magnesium sulfate, filtered, and concentrated in vacuo to provide methyl 6-bromo-5-fluoropicolinate as a white solid (>99percent). LC/MS = 233.9/235.9 (M+H), Rt = 0.69 min.

Reference: [1] Patent: US2010/56576, 2010, A1, . Location in patent: Page/Page column 48
[2] Patent: WO2012/4217, 2012, A1, . Location in patent: Page/Page column 65-66
[3] Patent: US2012/225062, 2012, A1, . Location in patent: Page/Page column 26; 27
[4] Patent: US2012/225061, 2012, A1, . Location in patent: Page/Page column 22
[5] Patent: WO2013/175388, 2013, A1, . Location in patent: Page/Page column 44
[6] Patent: WO2014/33631, 2014, A1, . Location in patent: Page/Page column 42
  • 2
  • [ 1052714-46-1 ]
  • [ 1210419-26-3 ]
Reference: [1] Patent: US2012/225061, 2012, A1,
[2] Patent: US2012/225062, 2012, A1,
  • 3
  • [ 374633-36-0 ]
  • [ 1210419-26-3 ]
Reference: [1] Patent: WO2012/4217, 2012, A1,
[2] Patent: US2012/225062, 2012, A1,
[3] Patent: US2012/225061, 2012, A1,
[4] Patent: US2012/225062, 2012, A1,
[5] Patent: US2012/225061, 2012, A1,
[6] Patent: WO2013/175388, 2013, A1,
[7] Patent: WO2014/33631, 2014, A1,
[8] Patent: US2012/225062, 2012, A1,
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