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[ CAS No. 17100-63-9 ] {[proInfo.proName]}

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Chemical Structure| 17100-63-9
Chemical Structure| 17100-63-9
Structure of 17100-63-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17100-63-9 ]

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Product Details of [ 17100-63-9 ]

CAS No. :17100-63-9 MDL No. :MFCD08436018
Formula : C9H9BrO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XLKDKHRGIJWOSN-UHFFFAOYSA-N
M.W : 245.07 Pubchem ID :14570117
Synonyms :

Calculated chemistry of [ 17100-63-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.91
TPSA : 35.53 ?2

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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.133 mg/ml ; 0.000541 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.154 mg/ml ; 0.000627 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.085 mg/ml ; 0.000347 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 17100-63-9 ]

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

Application In Synthesis of [ 17100-63-9 ]

* 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 [ 17100-63-9 ]

[ 17100-63-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 17100-63-9 ]
  • [ 42182-27-4 ]
  • [ 1620677-23-7 ]
YieldReaction ConditionsOperation in experiment
65.38% To the solution of <strong>[42182-27-4]2-aminoisonicotinonitrile</strong> (1.4g, 11.75mmol) in toluene (60mL) was added Al(Me)3 (5.87ml, 11.75mmol) at room tempereture. After stiring for 30min, methyl 4-bromo-3-methoxybenzoate (2.88g, 11.75mmol) was added. The reaction was refluxed for 3h. The mixture was quenched with IN HC1 and partitioned with H20 (45 mL) and EA (10 mL*3). The EA layer was dried, filtered, concentrated, and purified by column chromatography on silica gel (PE: EA = 0-60percent) to give 4-bromo-N-(4- cyanopyridin-2-yl)-3-methoxybenzamide (2.55g, 65.38percent>) as a white solid. 1H NMR (400MHz, CDCls) delta= 8.69 (s, 1H), 8.65 (br. s., 1H), 8.49 (dd, J=0.8, 5.0 Hz, 1H), 7.69 (d, J=8.0 Hz, 1H), 7.51 (d, J=2.0 Hz, 1H), 7.33 - 7.29 (m, 2H), 4.01 (s, 3H).
65.38% (a) 4-bromo-N-(4-cyanopyridin-2-yl)-3-methoxybenzamide To the solution of <strong>[42182-27-4]2-aminoisonicotinonitrile</strong> (1.4 g, 11.75 mmol) in toluene (60 mL) was added Al(Me)3 (5.87 ml, 11.75 mmol) at room temperature. After stirring for 30 min, methyl 4-bromo-3-methoxybenzoate (2.88 g, 11.75 mmol) was added. The reaction was refluxed for 3 h. The mixture was quenched with 1N HCl and partitioned with H2O (45 mL) and EA (10 mL*3). The EA layer was dried, filtered, concentrated, and purified by column chromatography on silica gel (PE: EA=0-60percent) to give 4-bromo-N-(4-cyanopyridin-2-yl)-3-methoxybenzamide (2.55 g, 65.38percent) as a white solid. 1H NMR (400 MHz, CDCl3) delta=8.69 (s, 1H), 8.65 (br. s., 1H), 8.49 (dd, J=0.8, 5.0 Hz, 1H), 7.69 (d, J=8.0 Hz, 1H), 7.51 (d, J=2.0 Hz, 1H), 7.33-7.29 (m, 2H), 4.01 (s, 3H).
65.38% To the solution of <strong>[42182-27-4]2-aminoisonicotinonitrile</strong> (1.4g, 11.75mmol) in toluene (60mL) was added Al(Me)3 (5.87ml, 11.75mmol) at room tempereture. After stiring for 30min, methyl 4-bromo-3-methoxybenzoate (2.88g, 11.75mmol) was added. The reaction was refluxed for 3h. The mixture was quenched with IN HCl and partitioned with H20 (45 mL) and EA (10 mL*3). The EA layer was dried, filterted, concentrated, and purified by column chromatography on silica gel (PE: EA = 0-60percent) to give 4-bromo-N-(4- cyanopyridin-2-yl)-3-methoxybenzamide (2.55g, 65.38percent) as a white solid. 1H NMR (400MHz, CDC13 ) delta = 8.69 (s, 1H), 8.65 (br. s., 1H), 8.49 (dd, J=0.8, 5.0 Hz, 1H), 7.69 (d, J=8.0 Hz, 1H), 7.51 (d, J=2.0 Hz, 1H), 7.33 - 7.29 (m, 2H), 4.01 (s, 3H).
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