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[ CAS No. 886501-40-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 886501-40-2
Chemical Structure| 886501-40-2
Chemical Structure| 886501-40-2
Structure of 886501-40-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886501-40-2 ]

CAS No. :886501-40-2 MDL No. :MFCD06740122
Formula : C12H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SYRWDAQJCORHSV-UHFFFAOYSA-N
M.W : 221.25 Pubchem ID :7148426
Synonyms :

Calculated chemistry of [ 886501-40-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.09
TPSA : 49.77 Ų

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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 1.01 mg/ml ; 0.00457 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.35 mg/ml ; 0.00609 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.35
Solubility : 0.984 mg/ml ; 0.00445 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 886501-40-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 886501-40-2 ]

* 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 [ 886501-40-2 ]

[ 886501-40-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 886501-40-2 ]
  • [ 1296309-42-6 ]
YieldReaction ConditionsOperation in experiment
100% Step (i)<strong>[886501-40-2]2-methyl-3-morpholinobenzoic acid</strong> (0.5g, 2.26mmol) was dissolved in dry THF (12mL) under Nitrogen and the solution was cooled at 0C with an ice bath. A solution of B (1M in THF, 3.39mL, 3.39mmol) was added dropwise and the reaction was allowed to reach rt overnight. The mixture was quenched with NH4C1 (sat. solution, 2mL) and diluted with ethyl acetate (20mL). The organics were separated, washed with water (lOmL) and brine (lOmL) and dried over Na2S04. The filtered solution was evaporated under vacuum to give (2- methyl-3-morpholinophenyl)methanol as a crude oil which crystallized over 2h (0.5g, quantitative).
  • 2
  • [ 886501-40-2 ]
  • [ 1296309-43-7 ]
  • 3
  • [ 886501-40-2 ]
  • 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine [ No CAS ]
  • (2-methyl-3-morpholinophenyl)(2-methyl-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)methanone [ 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; In ethyl acetate; at 20℃; for 1.0h;Inert atmosphere; General procedure: To a solution of 2-methyl-3-phenyl-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine, Intermediate 1, (150 mg, 0.7 mmol) in dichloromethane (DCM) (5.0 mL) was added HATU (348 mg, 0.91 mmol), followed by DIPEA (0.6 mL, 3.5 mmol) and 1-naphthoic acid (222 mg, 1.3 mmol), and the mixture stirred at room temperature for 1 h. The reaction mixture was diluted with water and the aqueous layer extracted with DCM (*2). The combined organics were washed with brine, dried over Na2SO4, filtered, and concentrated in vacuo. The crude residue was purified by reverse-phase HPLC (Method A) to afford the title compound as a white solid (94 mg, 36% yield). MS (ESI): mass calcd. for C24H21N3O, 367.1; m/z found, 368.1 [M+H]+. 1H NMR (400 MHz, Methanol-d4) delta 8.12-7.93 (m, 2H), 7.89-7.74 (m, 1H), 7.67-7.35 (m, 9H), 5.20-4.92 (m, 2H), 4.46-4.22 (m, 1H), 4.13-3.98 (m, 0.3H), 3.76 (d, J=54.9 Hz, 3H), 3.52-3.41 (m, 1H), 2.93-2.75 (m, 0.7H), 2.57-2.30 (m, 1H).
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