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[ CAS No. 26218-78-0 ] {[proInfo.proName]}

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Chemical Structure| 26218-78-0
Chemical Structure| 26218-78-0
Structure of 26218-78-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 26218-78-0 ]

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Product Citations

Product Details of [ 26218-78-0 ]

CAS No. :26218-78-0 MDL No. :MFCD04972371
Formula : C7H6BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NFLROFLPSNZIAH-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :13349623
Synonyms :

Calculated chemistry of [ 26218-78-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.22
TPSA : 39.19 ?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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.622 mg/ml ; 0.00288 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.46 mg/ml ; 0.00677 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.237 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 26218-78-0 ]

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 [ 26218-78-0 ]

* 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 [ 26218-78-0 ]

[ 26218-78-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 26218-78-0 ]
  • [ 525362-07-6 ]
  • C16H15NO4 [ No CAS ]
  • 2
  • [ 59418-09-6 ]
  • [ 26218-78-0 ]
  • methyl 2-(4-methoxycarbonylthiazol-2-yl)pyridine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
10% With 3,3-dimethyl-butan-2-one; palladium diacetate; potassium carbonate; tri tert-butylphosphoniumtetrafluoroborate; In N,N-dimethyl-formamide; at 110℃; for 6.0h;Inert atmosphere; j0235] Procedure:10236] Pd(OAc)2 (15.7 mg, 0.070 mmoles), [P(t-13u)3H] HF4 (60.7 mg, 0.21 mmoles), pivalic acid (28.5 mg, 0.28 mmoles), K2C03 (386 mg, 2.8 mmoles), methyl thiazole-4- carboxylate (200 mg, 1.4 mmoles), and methyl 6-bromoni- cotinate (603 mg, 2.8 mmoles) were added to a dried flask. The flask was fitted with a reflux condenser capped with a septum, evacuated, and purged with nitrogen (.-5 times). Dry DMF (7 mE) was added via syringe, and the reaction was stirred at 1100 C. for 6 h. The reaction mixture was cooled and filtered through Celite, and the filtrate was concentrated under reduced pressure. The crude product was then purified by chromatography on silica (1% acetone in DCM) to afford the title compound (39 mg, 10%) as a white solid. ?H NMR (400 MHz, CDC13) oe 9.18 (dd, J=0.8, 2.0 Hz, 1H), 8.41 (dd, J=2.0, 8.4 Hz, 1H), 8.38 (dd, J=0.8, 8.4 Hz, 1H),8.33 (s, 1H), 3.99 (s, 3H), 3.98 (s, 3H); ?3C NMR (100 MHz, CDC13) oe 168.7, 165.1, 161.7, 153.3, 150.7, 148.3, 138.3, 130.7, 126.9, 119.6, 52.6, 52.6; HRMS (ESI) mlz 279.0423 [calc?d for C,2H,,N204S (M+H) 279.0435].
  • 3
  • [ 26218-78-0 ]
  • [ 118994-89-1 ]
  • methyl 2-(5-ethoxycarbonyloxazol-2-yl)pyridine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
29% With 1-Adamantanecarboxylic acid; palladium diacetate; potassium carbonate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; at 110℃; for 8h;Inert atmosphere; j0238] Procedure:10239] Pd(OAc)2 (31.8 mg, 0.14 mmoles), [P(t-13u)3H] HF4 (123.2 mg, 0.42 mmoles), 1-adamantanecarboxylic acid (153 mg, 0.85 mmoles), K2C03 (782 mg, 5.7 mmoles), and methyl 6-bromonicotinate (918mg, 4.3 mmoles) were added to a dried flask. The flask was fitted with a reflux condenser capped with a septum, evacuated, and purged with nitrogen (.-5 times). A degassed solution of ethyl oxazole-5-carboxy- late (400 mg, 2.8 mmoles) in dry toluene (7 mE) was added via syringe, and the reaction was stirred at 1100 C. for 8 h. The reaction mixture was cooled and filtered through Celite, and the filtrate was concentrated under reduced pressure. The crude product was then purified by chromatography on silica (30% EtOAc in hexanes followed by 2% acetone in 1:1 DCM:hexanes) to afford the title compound (183 mg, 23%) as a white solid. ?H NMR (400 MHz, CDC13) oe 9.37 (dd, J=0.8, 2.0 Hz, 1H), 8.47 (dd, J=2.0, 8.0 Hz, 1H), 8.30 (dd, J=0.8, 8 Hz, 1H), 7.96 (s, 1H), 4.46 (q, J=7.2 Hz, 2H), 4.00 (s, 3H), 1.43 (t, J=7.2 Hz, 3H); ?3C NMR (100 MHz, CDC13) oe 164.9, 161.6, 157.5, 151.5, 148.0, 143.8, 138.3, 135.5, 127.3, 122.5, 61.9, 52.7, 14.3; HRMS (ESI) mlz 277.0823 [calc?d for C,3H,3N205 (M+H) 279.0819]. For experiments with mammalian cells, this compound was recrystallized from EtOAc to afford a white crystalline solid
  • 4
  • [ 26218-78-0 ]
  • [ 118994-89-1 ]
  • methyl 2-(4-ethoxycarbonyloxazol-2-yl)pyridine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
29% With 3,3-dimethyl-butan-2-one; palladium diacetate; potassium carbonate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; at 110℃; for 24h;Inert atmosphere; j0241] Procedure:j0242] Pd(OAc)2 (15.9 mg, 0.071 mmoles), [P(t-Hu)3H] HF4 (61.8 mg, 0.21 mmoles), pivalic acid (29.0 mg, 0.28 mmoles), K2C03 (391 mg, 2.8 mmoles), ethyl oxazole-4- carboxylate (200 mg, 1.4 mmoles), and methyl 6-bromoni- cotinate (612 mg, 2.8 mmoles) were added to a dried flask. The flask was fitted with a reflux condenser capped with a septum, evacuated, and purged with nitrogen (.-5 times). Drytoluene (7 mE) was added via syringe, and the reaction was stirred at 1100 C. for 24 h. The reaction mixture was cooled and filtered through Celite, and the filtrate was concentrated under reduced pressure. The crude product was then purified via chromatography on silica (2% acetone in DCM followed by 10% acetone 1:1 DCM:hexanes) to afford the title compound (113 mg, 29%) as a white solid. ?H NMR (400 MHz, CDC13) oe 9.31 (dd, J=0.8, 2.0 Hz, 1H), 8.46 (dd, J=2.0, 8.4 Hz, 1H), 8.42 (s, 1H), 8.38 (dd, J=0.8, 8.4 Hz, 1H), 4.45 (q, J=7.2 Hz, 2H), 4.00 (s, 3H), 1.42 (t, J=7.2 Hz, 3H); ?3C NMR (100 MHz, CDC13) oe 164.9, 160.8, 160.2,151.1, 148.0, 145.2, 138.3, 135.3, 127.1, 122.3, 61.6, 52.7, 14.3; HRMS (ESI) mlz 277.0815 [calc?d for C,3H,3N205 (M+H) 277.0823].
  • 5
  • [ 26218-78-0 ]
  • [ 1450711-53-1 ]
  • methyl 6-(2-bromo-5-methylphenyl)nicotinate [ No CAS ]
  • 6
  • [ 26218-78-0 ]
  • [ 1450711-53-1 ]
  • methyl 2,3,6-trimethyl-1'H-spiro[indene-1,2'-pyridine]-5'-carboxylate [ No CAS ]
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