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[ CAS No. 14627-92-0 ]

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3d Animation Molecule Structure of 14627-92-0
Chemical Structure| 14627-92-0
Chemical Structure| 14627-92-0
Structure of 14627-92-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 14627-92-0 ]

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Product Details of [ 14627-92-0 ]

CAS No. :14627-92-0 MDL No. :MFCD00963967
Formula : C13H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :GVEQCFMNUYFHOE-UHFFFAOYSA-N
M.W :197.23 Pubchem ID :4328900
Synonyms :

Calculated chemistry of [ 14627-92-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.92
TPSA : 29.96 Ų

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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.368 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.04 mg/ml ; 0.00529 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.9
Solubility : 0.00249 mg/ml ; 0.0000126 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 14627-92-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14627-92-0 ]

* 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 [ 14627-92-0 ]

[ 14627-92-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 14627-92-0 ]
  • [ 540-69-2 ]
  • [ 118385-85-6 ]
YieldReaction ConditionsOperation in experiment
at 160 - 170℃; Erwaermen des Reaktionsprodukts mit wss. HCl;
  • 2
  • [ 14627-92-0 ]
  • [ 42137-51-9 ]
  • [ 57-13-6 ]
  • C23H19N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In ethanol; water;Reflux; 00318] A mixture of 2-phenyl-l-(pyridin-3-yl)ethanone (Intermediate 31) (220 mg,1.1 mmol), <strong>[42137-51-9]methyl 4-formyl-2-hydroxybenzoate</strong> (Intermediate 84) (200 mg, 1.1 mmol), urea (198 mg, 3.3 mmol) and cone. HC1 (0.2 mL) in EtOH (5 mL) was refluxed overnight.Solvent was removed in vacuo and the residue was taken up in a mixture of MeOH (10 mL) and aq. NaOH (2 M, 10 mL) and was stirred at 40C for 5 hours. The resulting mixture was cooled to room temperature, and then acidified with aq. HC1 (2 M, 12 mL) to pH = 5.Followed a standard aqueous/EtOAc workup and purified by prep-HPLC (0.1% TFA as additive) to give Compound 160 (50 mg, two steps yield 12%). 1H NMR (DMSO-d<5 400 MHz): delta 8.94 (s, IH), 8.48 (d, J = 3.6 Hz, IH), 8.40 (s, IH), 7.76 (m, 2H), 7.65 (s, IH), 7.42- 7.38 (m, IH), 7.06-7.00 (m, 3H), 6.93 (d, J = 8.0 Hz, IH), 6.90-6.84 (m, 3H), 5.25 (s, IH). MS (ESI): m/z 388.2 [M+l]+ .
  • 3
  • [ 14627-92-0 ]
  • [ 178686-24-3 ]
  • [ 57-13-6 ]
  • [ 1283117-78-1 ]
YieldReaction ConditionsOperation in experiment
21% With hydrogenchloride; In ethanol; water;Reflux; 00212] A mixture of 2-phenyl-l-(pyridin-3-yl)ethanone (Intermediate 31) (110 mg,0.56 mmol), <strong>[178686-24-3]3-ethoxy-4-hydroxy-5-nitrobenzaldehyde</strong> (107 mg, 0.51 mmol), urea (91 mg, 1.52 mmol), and concentrated HC1 solution (0.04 mL, 0.56 mmol) in EtOH (5 mL) was refluxed overnight. The mixture was evaporated in vacuo and purified by preparative HPLC to give Compound 65 (46.21 mg, yield 21%). 1H NMR (DMSO- 6 400 MHz ): delta 10.28 (s, IH), 8.91 (s, IH), 8.46 (d, J = 5.2 Hz, IH), 8.36 (s, IH), 7.71 (d, J = 7.2 Hz, IH), 7.59 (s, IH), 7.43 (s, IH), 7.36 (t, J = 5.2 Hz, IH), 7.15 (s, IH), 7.09-7.04 (m, 3H), 6.86 (d, J = 6.8 Hz, 2H), 5.29 (d, J = 2.0 Hz, IH), 4.04 (q, J = 6.8 Hz, 2H), 1.33 (t, J = 6.8 Hz, 3H); MS (ESI): m/z 433.0 [M+l]+.
  • 4
  • [ 14627-92-0 ]
  • [ 42137-51-9 ]
  • [ 1283119-46-9 ]
  • 5
  • [ 14627-92-0 ]
  • [ 178686-24-3 ]
  • [ 1283117-79-2 ]
  • [ 1283117-80-5 ]
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