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[ CAS No. 690260-94-7 ] {[proInfo.proName]}

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Chemical Structure| 690260-94-7
Chemical Structure| 690260-94-7
Structure of 690260-94-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 690260-94-7 ]

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Product Details of [ 690260-94-7 ]

CAS No. :690260-94-7 MDL No. :MFCD09258760
Formula : C9H8BrNO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PUBVWGDKFHIPRR-UHFFFAOYSA-N
M.W : 274.07 Pubchem ID :26966738
Synonyms :

Calculated chemistry of [ 690260-94-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.05
TPSA : 72.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0894 mg/ml ; 0.000326 mol/l
Class : Soluble
Log S (Ali) : -4.22
Solubility : 0.0165 mg/ml ; 0.0000602 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.213 mg/ml ; 0.000776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.3

Safety of [ 690260-94-7 ]

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

Application In Synthesis of [ 690260-94-7 ]

* 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.

  • Downstream synthetic route of [ 690260-94-7 ]

[ 690260-94-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5369-19-7 ]
  • [ 690260-94-7 ]
  • [ 1445791-74-1 ]
YieldReaction ConditionsOperation in experiment
40% With palladium diacetate; caesium carbonate; XPhos; In toluene; tert-butyl alcohol; at 120℃; for 1h;Microwave irradiation; Example 95 -((3-(tert-butyl)phenyl)amino)-5-((3-carbam yl)amino)benzoic acid a) ethyl 3-((3-(tert-butyl)phenyl)amino)-5-nitrobenzoate. To a suspension of ethyl 3- bromo-5-nitrobenzoate (500 mg, 1 .824 mmol), 3-(ferf-butyl)aniline (272 mg, 1 .824 mmol), dicyclohexyl(2',4',6'-triisopropyl-[1 , 1 '-biphenyl]-2-yl)phosphine (87 mg, 0.182 mmol) and cesium carbonate (892 mg, 2.74 mmol) in ferf-butanol (2 mL) and toluene (10 mL) was added palladium(ll) acetate (8.19 mg, 0.036 mmol). The mixture was heated in a microwave reactor at 120 °C for 1 hour. After cooling, the reaction was filtered and organic solvent was removed under reduced pressure. The resulting brown oil was purified by flash chromatography (silica gel, 0-100percent ethyl acetate in hexanes) to afford ethyl 3-((3-(ferf-butyl)phenyl)amino)-5- nitrobenzoate (250 mg, 0.730 mmol, 40.0 percent yield) as a yellow solid. 1H NMR (400 MHz, DMSO-d6) delta ppm 1 .30 (s, 9 H) 1 .33 (t, J=7.07 Hz, 3 H) 4.35 (q, J=l A 6 Hz, 2 H) 7.01 (dd, J=7.83, 1 .26 Hz, 1 H) 7.10 (d, J=7.83 Hz, 1 H) 7.20 - 7.25 (m, 1 H) 7.28 - 7.34 (m, 1 H) 7.92 - 7.96 (m, 2 H) 7.96 - 7.99 (m, 1 H) 9.01 (s, 1 H). LCMS (ES+) m/e 343 [M+H]+.
40% With palladium diacetate; caesium carbonate; XPhos; In toluene; tert-butyl alcohol; at 120℃; for 1h;Microwave irradiation; a) ethyl 3-((3-(tert-butyl)phenyl)amino)-5-nitrobenzoate. To a suspension of ethyl 3- bromo-5-nitrobenzoate (500 mg, 1 .824 mmol), 3-(ferf-butyl)aniline (272 mg, 1 .824 mmol), dicyclohexyl(2',4',6'-triisopropyl-[1 , 1 '-biphenyl]-2-yl)phosphine (87 mg, 0.182 mmol) and cesium carbonate (892 mg, 2.74 mmol) in ferf-butanol (2 ml.) and toluene (10 ml.) was added palladium(ll) acetate (8.19 mg, 0.036 mmol). The mixture was heated in a microwave reactor at 120 °C for 1 hour. After cooling, the reaction was filtered and organic solvent was removed under reduced pressure. The resulting brown oil was purified by flash chromatography (silica gel, 0-100percent ethyl acetate in hexanes) to afford ethyl 3-((3-(ferf-butyl)phenyl)amino)-5- nitrobenzoate (250 mg, 0.730 mmol, 40.0 percent yield) as a yellow solid. 1H NMR (400 MHz, DMSO-d6) delta ppm 1 .30 (s, 9 H) 1 .33 (t, J=7.07 Hz, 3 H) 4.35 (q, J=l A 6 Hz, 2 H) 7.01 (dd, J=7.83, 1 .26 Hz, 1 H) 7.10 (d, J=7.83 Hz, 1 H) 7.20 - 7.25 (m, 1 H) 7.28 - 7.34 (m, 1 H) 7.92 - 7.96 (m, 2 H) 7.96 - 7.99 (m, 1 H) 9.01 (s, 1 H). LCMS (ES+) m/e 343 [M+H]+.
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