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[ CAS No. 421553-62-0 ] {[proInfo.proName]}

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Chemical Structure| 421553-62-0
Chemical Structure| 421553-62-0
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Product Details of [ 421553-62-0 ]

CAS No. :421553-62-0 MDL No. :MFCD01631913
Formula : C14H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CFGCKFDEJVKBCY-UHFFFAOYSA-N
M.W : 212.24 Pubchem ID :2759543
Synonyms :

Calculated chemistry of [ 421553-62-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.76
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.7
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0567 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -3.5
Solubility : 0.0676 mg/ml ; 0.000319 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.00214 mg/ml ; 0.0000101 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 421553-62-0 ]

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

Application In Synthesis of [ 421553-62-0 ]

* 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 [ 421553-62-0 ]

[ 421553-62-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 5720-06-9 ]
  • [ 1122-91-4 ]
  • [ 421553-62-0 ]
YieldReaction ConditionsOperation in experiment
87% With sodium carbonate; In methanol; at 20.0℃; for 3.0h;Sealed tube; Inert atmosphere; General procedure: To a round bottom flask with stir bar were added phenylboronic acid (275 mmol), 1-bromo-4-nitrobenzene (250 mmol), base (375 mmol), 1.0 mol% catalyst 6 (9.2 mg), and solvent 4mL. The entrance was sealed with septum, and inside air was was exchanged with N2. After the mixture was stirred at room temperature for a certain period, the mixture was diluted with H2O (5ml) and Et2O (5 ml). Organic layer was concentrated in vacuo.
81% With sodium carbonate; at 90.0℃; for 1.0h; General procedure: Suzuki-Miyaura coupling was carriedout in a batch reactor using Pd-RGO synthesized with amicroreactor. Aryl bromide (250 mumol), arylboronic acid(275 mumol), and Na2CO3 (0.38 mmol) together with the Pd-RGO synthesized above are added to a 5 mL round bottomflask and stirred at 90C for 1 h. After the reaction, the mixtureextracted with dichloromethane (3 × 5 mL) and impuritieswere removed using celite. MgSO4 was used to removethe remaining H2O, product was obtained from extractedDCM solution through rotary evaporator. We purified theextracted product by the thin-layer chromatography and liquidcolumn chromatography using hexane and ethyl acetate(9: 1). The analysis was carried out via 1H and 13C NMR.
With tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate; In ethanol; water; toluene;Reflux; General procedure: Tetrakis(triphenylphosphine)palladium(0) (0.0168 mmol) was added to a solution of 4-bromobenzaldehyde (50, 5.6 mmol) in ethanol-toluene (40 mL, 1:1). After 15 min, the appropriate boronic acid 51b-m (6.75 mmol) was added, followed by sodium hydrogen carbonate (22.4 mmol) and water (11 mL). The resulting mixture was heated under reflux for 9-15 hours. After cooling, the reaction mixture was filtered through Celite, the organic phase was separated, washed with brine (2x20 mL), dried and the solvent evaporated in vacuo. The residue thus obtained was purified by flash-chromatography. Elution by light petroleum-ethyl acetate mixtures afforded the desired compounds.
  • 2
  • [ 808103-13-1 ]
  • [ 421553-62-0 ]
  • 1-{3-[(2'-methoxy-biphenyl-4-ylmethyl)-amino]-propyl}-3-(4-trifluoromethyl-phenyl)-urea [ No CAS ]
  • 3
  • [ 578-57-4 ]
  • [ 87199-17-5 ]
  • [ 421553-62-0 ]
  • 4
  • [ 421553-62-0 ]
  • [ 1231185-07-1 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 18 3,4-Difluoro-N-(2'-methoxy-biphenyl-4-ylmethyl)-benzenesulfonamide 2'-Methoxy-biphenyl-4-carbaldehyde-O-methyl-oxime was prepared in a similar manner to 5'-fluoro-2,2'-dimethoxy-biphenyl-4-carbaldehyde-O-methyl-oxime (Example 6) using <strong>[421553-62-0]2'-methoxy-biphenyl-4-carbaldehyde</strong>.
  • 5
  • [ 5720-06-9 ]
  • p-halobenzaldehyde [ No CAS ]
  • [ 421553-62-0 ]
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; ;