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[ CAS No. 412343-21-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 412343-21-6
Chemical Structure| 412343-21-6
Structure of 412343-21-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 412343-21-6 ]

CAS No. :412343-21-6 MDL No. :MFCD04037223
Formula : C12H20BClO3Si Boiling Point : -
Linear Structure Formula :- InChI Key :KPSMCFBSUNQTHV-UHFFFAOYSA-N
M.W : 286.63 Pubchem ID :21107087
Synonyms :

Calculated chemistry of [ 412343-21-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 79.67
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.21
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : -0.06
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.25
Solubility : 0.016 mg/ml ; 0.000056 mol/l
Class : Moderately soluble
Log S (Ali) : -4.96
Solubility : 0.00312 mg/ml ; 0.0000109 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0536 mg/ml ; 0.000187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.39

Safety of [ 412343-21-6 ]

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 [ 412343-21-6 ]

* 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 [ 412343-21-6 ]

[ 412343-21-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 412343-21-6 ]
  • [ 255050-65-8 ]
  • [ 943549-54-0 ]
YieldReaction ConditionsOperation in experiment
82% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; at 80.0℃; for 0.666667h; A solution of methyl 6-[(trifluoromethyl)sulfonyl]oxy}-l-naphthoate (0.97 g, 2.91 mmol), tetrakis(triphenylpliospliine) palladium (0) (0.13 g, 0.116 mmol), 2 MNa2CO3 (13.6 niL) and 2-chloro-4-[((l,l-dimethylethyl)dimethylsilyi)oxy] phenylboronic acid (1 g, 3.49 mmol) in ethylene glycol dimethyl ether (15.5 mL) was heated at 800C for 40 minutes. The reaction mixture was cooled to room temperature, diluted with water and EtOAc, and transferred to a separatory funnel. The organic phase was separated, washed with brine, dried over MgSO4, filtered, and the filtrate was concentrated to give the crude product as an oil. The crude material was purified by flash chromatography over SiO2 with a Hex:EtOAc (0 to 20% EtOAc) gradient to afford 0.74 g (82%) of the title compound as a white solid. 1H NMR (400 MHz, DMSO- d6): delta 10.06 (s, 1 H), 8.75 (d, J = 9 Hz, 1 H), 8.22 (d, J = 8 Hz, 1 H), 8.13 (d, J = 7 Hz, 1 H), 8.01 (s, 1 H), 7.68 (m, IH), 7.61 (t, J = 8 Hz, 1 H), 7.34 (d, J = 9 Hz, 1 H), 6.96 (m, 1 H), 6.86 (m, 1 H), 3.93 (s, 3 H).
  • 2
  • [ 412343-21-6 ]
  • [ 5111-65-9 ]
  • tert-butyl(3-chloro-4-(6-methoxynaphthalen-2-yl)phenoxy)dimethylsilane [ No CAS ]
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 412343-21-6 ]

Organosilicon

Chemical Structure| 159191-56-7

[ 159191-56-7 ]

4-(tert-Butyldimethylsiloxy)phenyl boronic acid

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