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[ CAS No. 1262396-04-2 ] {[proInfo.proName]}

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Chemical Structure| 1262396-04-2
Chemical Structure| 1262396-04-2
Structure of 1262396-04-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1262396-04-2 ]

CAS No. :1262396-04-2 MDL No. :MFCD28053775
Formula : C9H8BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AJLWZNNKJCBLHC-UHFFFAOYSA-N
M.W : 247.06 Pubchem ID :67195244
Synonyms :

Calculated chemistry of [ 1262396-04-2 ]

Physicochemical Properties

Num. heavy atoms : 13
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 : 50.35
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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 3.38
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0924 mg/ml ; 0.000374 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.177 mg/ml ; 0.000718 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0248 mg/ml ; 0.0001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1262396-04-2 ]

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 [ 1262396-04-2 ]

* 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 [ 1262396-04-2 ]
  • Downstream synthetic route of [ 1262396-04-2 ]

[ 1262396-04-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1003709-47-4 ]
  • [ 74-88-4 ]
  • [ 1262396-04-2 ]
YieldReaction ConditionsOperation in experiment
100% With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 23 h; Step eMethyl 2-bromo-4-fluoro-6-methylbenzoateA mixture of 2-bromo-4-fluoro-6-methylbenzoic acid (1.94 g, 8.33 mmol), anhydrous potassium carbonate (1.72 g,12.5 mmol), iodomethane (2.36 g, 17 mmol) in N,N-dimethylformamide (15 mL) was vigorously stirred for 23 hours at20 0C. The suspension was poured into 70 mL of water. A heavy liquid separated. The product was extracted with ethyl acetate (4 x 25 mL). The organic phase was washed with water (5 x 20 mL), brine (2 x 20 mL), dried with sodium sulfate, filtered and concentrated to give 2.07 g (100 percent) of pure ester. 1H NMR (400 MHz, CDCI3) δ ppm 7.18(dd, 3JH-F = 8.1 Hz, 4JH-H = 2.4 Hz, 1H, Ar), 6.91 (dd, 3JH-F = 9.0 Hz, 4JH-H = 2.2 Hz, 1H, Ar), 3.96 (s, 3H, OCH3), 2.35(s, 3H, CH3).
100% With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 23 h; A mixture of 2-bromo-4-fluoro-6-methyl-benzoic acid (VII) (1.94 g, 8.33 mmol), anhydrous potassium carbonate (1.72g, 12.5 mmol), methyl iodide (2.36 g, 17 mmol) in N,N-dimethylformamide (15 mL) was vigorously stirred for 23 h at20 00 The suspension was poured into 70 mL of water. A dense oil separated out. The product was extracted with ethyl acetate (4 x 25 mL). The organic phase was washed with water (5 x 20 mL), brine (2 x 20 mL), dried over Na2504, filtered and concentrated to give 2.07g (quantitative yield) of 2-bromo-4-fluoro-6-methyl-benzoic acid methyl ester (VI).1H NMR (400.5 MHz, ODd3) ppm 2.35 (s, 3H), 3.96 (s, 3H), 6.91 (dd, JH-F = 9.0 Hz, JH-H = 2.2 Hz, 1H), 7.18 (dd, JHF = 8.1 Hz, JH-H = 2.4 Hz, 1H).
Reference: [1] Patent: WO2011/6803, 2011, A1, . Location in patent: Page/Page column 35-36
[2] Patent: WO2014/64149, 2014, A1, . Location in patent: Page/Page column 27; 28
  • 2
  • [ 452-71-1 ]
  • [ 1262396-04-2 ]
Reference: [1] Patent: WO2011/6803, 2011, A1,
[2] Patent: WO2014/64149, 2014, A1,
  • 3
  • [ 202865-77-8 ]
  • [ 1262396-04-2 ]
Reference: [1] Patent: WO2011/6803, 2011, A1,
[2] Patent: WO2014/64149, 2014, A1,
  • 4
  • [ 916792-09-1 ]
  • [ 1262396-04-2 ]
Reference: [1] Patent: WO2011/6803, 2011, A1,
[2] Patent: WO2014/64149, 2014, A1,
  • 5
  • [ 1262396-02-0 ]
  • [ 1262396-04-2 ]
Reference: [1] Patent: WO2011/6803, 2011, A1,
[2] Patent: WO2014/64149, 2014, A1,
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