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[ CAS No. 886365-02-2 ] {[proInfo.proName]}

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Chemical Structure| 886365-02-2
Chemical Structure| 886365-02-2
Structure of 886365-02-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 886365-02-2 ]

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Product Details of [ 886365-02-2 ]

CAS No. :886365-02-2 MDL No. :MFCD07375100
Formula : C7H6BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RMSVDYVOLGRLNJ-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :45790031
Synonyms :

Calculated chemistry of [ 886365-02-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.86
TPSA : 50.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.504 mg/ml ; 0.00233 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.781 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.489 mg/ml ; 0.00226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 886365-02-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 886365-02-2 ]

* 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.

  • Downstream synthetic route of [ 886365-02-2 ]

[ 886365-02-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 25519-82-8 ]
  • [ 886365-02-2 ]
  • 2-(4-(4-methoxybenzoyl)piperidinylcarbonyl)-4-methyl-5-bromopyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; Compound 7-105 was synthesized as follows: 2-(4-(4-methoxybenzoyl)piperidinylcarbonyl)-4-methyl-5-bromopyridine: To a mixture of 5-bromo-4-methylpyridine-2-carboxylic acid (0.400 g, 1.85 mmol, 1.0 eq) and <strong>[25519-82-8]4-(4-methoxybenzoyl)piperidine hydrochloride</strong> (0.474 g, 1.85 mmol, 1.0 eq) was added dimethylformamide (10 mL) followed by triethylamine (0.64 mL, 4.36 mmol, 2.5 eq). HATU (0.774 g, 2.04 mmol, 1.1 eq) was added forming a yellow solution, which was stirred at room temperature for 1 day. The reaction was partitioned between EtOAc (120 mL) and water-NaHCO3 (1:1, 120 mL). The organics were further washed with brine (120 mL), water (120 mL) and brine (100 mL), dried (Na2SO4) and concentrated under reduced pressure. MPLC (0?10% MeOH-CH2Cl2) yielded the title compound (0.693 g, 89%) as a yellow oil; 1H nmr (CDCl3) delta 8.55 (1H, s, pyH-3 or H-6), 7.90 (2H, d, J 9.0 Hz, 2H of C6H4OMe), 7.48 (1H, s, pyH-3 or H-6), 6.91 (2H, d, J 9.0 Hz, 2H of C6H4OMe), 4.64 (1H, m, 1H of BzpipH-2, H-6), 4.01 (1H, m, 1H of BzpipH-2, H-6), 3.83 (3H, s, OCH3), 3.49 (1H, m, BzpipH-4), 3.23 (1H, m, 1H of BzpipH-2, H-6), 3.03 (1H, m, 1H of BzpipH-2, H-6), 2.39 (3H, s, pyCH3), 1.95 (1H, m, 1H of BzpipH-3, H-5), 1.86-1.75 (3H, s, 3H of BzpipH-3, H-5); m/z 417, 419 [M+H]+.
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