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[ CAS No. 482628-23-9 ] {[proInfo.proName]}

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Chemical Structure| 482628-23-9
Chemical Structure| 482628-23-9
Structure of 482628-23-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 482628-23-9 ]

CAS No. :482628-23-9 MDL No. :MFCD28793139
Formula : C8H10BFO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YXCHYZQCQRCTOC-UHFFFAOYSA-N
M.W : 199.97 Pubchem ID :22485600
Synonyms :

Calculated chemistry of [ 482628-23-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.21
TPSA : 58.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : -0.06
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : -0.29
Consensus Log Po/w : 0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 3.58 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 4.07 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.83
Solubility : 2.97 mg/ml ; 0.0149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 482628-23-9 ]

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

Application In Synthesis of [ 482628-23-9 ]

* 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 [ 482628-23-9 ]

[ 482628-23-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 482628-23-9 ]
  • [ 483988-84-7 ]
  • [ 483988-19-8 ]
YieldReaction ConditionsOperation in experiment
In hexane; EXAMPLE 22 N,N'-Bis[2-(4-fluoro-3,5-dimethoxyphenyl)-5-pyridyl]-N,N'-dimethyletylenediamine dimethanesulfonate Following the procedure of Example 1, an oil was obtained from N,N'-bis(2-trifluoromethanesulfonyloxy-5-pyridyl)-N,N'-dimethylethylenediamine (150.0 mg, 0.280 5 mmol) synthesised as described in Reference Example 1 and <strong>[482628-23-9]4-fluoro-3,5-dimethoxyphenylboronic acid</strong> (167.0 mg, 0.840 mmol). Hexane was added to the oil and the resulting precipitate was collected by filtration to provide N,N'-bis[2-(4-fluoro-3,5-dimethoxyphenyl)-5-pyridyl]-N,N'-dimethylethylenediamine as a yellow crystalline powder (160.0 mg; quantitative).
  • 2
  • 3,5-dimethoxy-4-fluoro-1-bromobenzene [ No CAS ]
  • [ 482628-23-9 ]
  • [ 482627-80-5 ]
  • [ 482627-51-0 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 38 1,4-Bis[5-(4-fluoro-3,5-dimethoxyphenyl)-2-pyridyl]hexahydro-1,4-diazepine Following the procedure of Example 1, the title compound was obtained as a pale yellow amorphous powder (138.9 mg, yield: 93%) from 1,4-bis(5-bromo-2-pyridyl)hexahydro-1,4-diazepine (110.0 mg, 0.270 mmol) synthesised in Reference Example 1 and <strong>[482628-23-9]4-fluoro-3,5-dimethoxyphenylboronic acid</strong> (160.0 mg, 0.800 mmol) synthesised from 1-bromo-4-fluoro-3,5-dimethoxybenzene (JP 10-87543A) synthesised by a similar procedure to that described in Reference Example 2. 1H-NMR (CDCl3) delta: 2.16 (tt, J=6.0, 6.03 Hz, 2 H), 3.64 (dd, J 6.0, 6.0 Hz, 4 H), 3.93 (s, 12 H), 3.95 (s, 4 H), 6.62 (d, J=9.0 Hz, 2 H), 6.71 (d, 4JHF=6.0 Hz, 4 H), 7.63 (dd, J=3.0, 9.0 Hz, 2 H), 8.36 (d, J=3.0 Hz, 2 H).
  • 3
  • [ 482628-23-9 ]
  • tert-butyl 4-(4-(5-chloro-4-methylpyridin-3-yl)phenyl)piperazine-1-carboxylate [ No CAS ]
  • C29H34FN3O4 [ No CAS ]
  • 4
  • [ 482628-23-9 ]
  • C21H23ClN4O2 [ No CAS ]
  • C29H31FN4O4 [ No CAS ]
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