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[ CAS No. 401788-99-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 401788-99-6
Chemical Structure| 401788-99-6
Structure of 401788-99-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 401788-99-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 401788-99-6 ]

SDS Specification
Alternatived Products of [ 401788-99-6 ]

Product Details of [ 401788-99-6 ]

CAS No. :401788-99-6 MDL No. :MFCD03095438
Formula : C10H16F6NP Boiling Point : -
Linear Structure Formula :- InChI Key :XBSZSSGZQFAUPF-UHFFFAOYSA-N
M.W : 295.20 Pubchem ID :11254899
Synonyms :

Calculated chemistry of [ 401788-99-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.99
TPSA : 17.47 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : 7.99
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.67
Solubility : 6.33 mg/ml ; 0.0215 mol/l
Class : Very soluble
Log S (Ali) : 0.16
Solubility : 432.0 mg/ml ; 1.46 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.198 mg/ml ; 0.000671 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.55

Safety of [ 401788-99-6 ]

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

Application In Synthesis of [ 401788-99-6 ]

* 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 [ 401788-99-6 ]

[ 401788-99-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 401788-99-6 ]
  • [ 133878-94-1 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
87% With piperidine In ethanol at 75℃; for 12h; Synthesis of TpsPym. 5-(diphenylamino)thiophene-2-carbaldehyde (2.79 g, 10 mmol) and M (pyridinium salt derivative, see Supporting information) (2.35 g, 10 mmol) were separately dissolved in ethanol, and 8 drops piperidine were added dropwise. The solution was reacted for 12 h at 75 °C, changing from colorless to red. After cooling to room temperature, the precipitate was collected by filtration, washed by ethanol, and then removed solvent in vacuum, got red solids. TpsPym: Yield 87%. 1H NMR (d6-DMSO, 400MHz , ppm): δ 8.75 (d, J=6.3Hz, 2H), 8.05 (dd, J1=40.0, J2=10.9Hz, 3H), 7.43 (t, J=7.4Hz, 4H), 7.26 (dd, J1=16.0, J2=8.0Hz, 7H), 6.74 (d, J=15.7Hz, 1H), 6.44 (d, J=3.9Hz, 1H), 4.44 (dt, J1=14.6, J2=7.2Hz, 2H), 1.96 - 1.64 (m, 2H), 1.27 (dt, J1=14.8, J2=7.4Hz, 2H), 0.98 - 0.76 (m, 3H); 13C NMR (d6-DMSO, 100MHz , ppm) :δ 157.21, 146.35, 144.05, 142.72, 141.02, 138.09, 136.41, 133.51, 129.83, 127.02, 124.87, 121.96, 72.01, 32.45, 21.15, 13.89; MS (ESI-MS): calc: 556.55, found: 411.19 (M-PF6-).
Reference： [1]Chen, Huihui; Wang, Fei; Wang, Tao [Tetrahedron Letters, 2021, vol. 67]

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