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[ CAS No. 886498-30-2 ] {[proInfo.proName]}

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Chemical Structure| 886498-30-2
Chemical Structure| 886498-30-2
Structure of 886498-30-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886498-30-2 ]

CAS No. :886498-30-2 MDL No. :MFCD04115901
Formula : C8H6F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YYZBRPSJLASNKL-UHFFFAOYSA-N
M.W : 188.13 Pubchem ID :604773
Synonyms :

Calculated chemistry of [ 886498-30-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.81
TPSA : 46.53 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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.09 mg/ml ; 0.0058 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.16 mg/ml ; 0.00617 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.654 mg/ml ; 0.00348 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 886498-30-2 ]

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

Application In Synthesis of [ 886498-30-2 ]

* 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 [ 886498-30-2 ]

[ 886498-30-2 ] Synthesis Path-Downstream   1~2

  • 1
  • 2-[(3S)-4,4-difluoropiperidin-3-yl]oxy}quinoline dihydrochloride [ No CAS ]
  • [ 886498-30-2 ]
  • [ 76-05-1 ]
  • [ 1620651-05-9 ]
YieldReaction ConditionsOperation in experiment
A solution of EDC (6.82 mg, 0.036 mmol), HOAT (4.84 mg, 0.036 mmol), DIEA(0.026 mL, 0.148 mmol), <strong>[886498-30-2]2,6-difluoro-3-methoxybenzoic acid</strong> (7.25 mg, 0.039 mmol) was stirred in DMF (0.5 mL) for 0.5 h, followed by the addition of 2-[(3S)-4,4-difluoropiperidin-3- yl]oxy}quinoline dihydrochloride (10.0 mg, 0.030 mmol). The solution was stirred for 6 h at ambient temperature, then purified directly by HPLC using a reversed phase CI 8 column and eluting with a gradient of H20:CH3CN:CF3C02H - 90: 10:0.1 to 5:95:0.1. The desired fractions were concentrated to yield the title compound as the trifluoroacetate salt.MS: m/z = 435 (M + 1); HRMS: m/z = 435.1308 (M+l); calculated m/z = 435.1326 (M+l) for C22H19F4N203.
  • 2
  • [ 1073277-19-6 ]
  • [ 886498-30-2 ]
  • C17H16F2O [ No CAS ]
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