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[ CAS No. 269409-70-3 ] {[proInfo.proName]}

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Chemical Structure| 269409-70-3
Chemical Structure| 269409-70-3
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Product Citations

Product Citations

Calum Gibb ; Jordan Hobbs ; Diana Nikolova , et al.

Abstract: Spontaneous symmetry breaking and emergent polar order are each of fundamental importance to a range of scientific disciplines, as well as generating rich phase behaviour in liquid crystals (LCs). Here, we show the union of these phenomena to lead to two previously undiscovered polar liquid states of matter. Both phases have a lamellar structure with an inherent polar ordering of their constituent molecules. The first of these phases is characterised by polar order and a local tilted structure; the tilt direction precesses about a helix orthogonal to the layer normal, the period of which is such that we observe selective reflection of light. The second new phase type is anti-ferroelectric, with the constituent molecules aligning orthogonally to the layer normal. This has led us to term the phases the SmC_P^H and SmAAF phases, respectively. Further to this, we obtain room temperature ferroelectric nematic (NF) and SmC_P^Hphases via binary mixture formulation of the novel materials described here with a standard NF compound (DIO), with the resultant materials having melting points (and/or glass transitions) which are significantly below ambient temperature.

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Product Details of [ 269409-70-3 ]

CAS No. :269409-70-3 MDL No. :MFCD02093756
Formula : C12H17BO3 Boiling Point : -
Linear Structure Formula :(C3H6O)2BC6H4OH InChI Key :BICZJRAGTCRORZ-UHFFFAOYSA-N
M.W : 220.07 Pubchem ID :2734624
Synonyms :
Chemical Name :4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

Calculated chemistry of [ 269409-70-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.94
TPSA : 38.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.209 mg/ml ; 0.00095 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.215 mg/ml ; 0.000978 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.082 mg/ml ; 0.000372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.82

Safety of [ 269409-70-3 ]

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

Application In Synthesis of [ 269409-70-3 ]

* 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.

  • Upstream synthesis route of [ 269409-70-3 ]
  • Downstream synthetic route of [ 269409-70-3 ]

[ 269409-70-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 269409-70-3 ]
  • [ 71597-85-8 ]
Reference: [1] Central European Journal of Chemistry, 2013, vol. 11, # 2, p. 137 - 139
  • 2
  • [ 269409-70-3 ]
  • [ 265664-52-6 ]
Reference: [1] Patent: WO2014/135654, 2014, A1,
  • 3
  • [ 95770-20-0 ]
  • [ 73183-34-3 ]
  • [ 269409-70-3 ]
  • [ 269409-97-4 ]
  • [ 214360-76-6 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 23, p. 7864 - 7871
  • 4
  • [ 95770-20-0 ]
  • [ 73183-34-3 ]
  • [ 269409-70-3 ]
  • [ 269409-97-4 ]
  • [ 214360-76-6 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 23, p. 7864 - 7871
  • 5
  • [ 269409-70-3 ]
  • [ 897016-82-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 11, p. 4704 - 4719
  • 6
  • [ 1895-39-2 ]
  • [ 269409-70-3 ]
  • [ 1333222-12-0 ]
YieldReaction ConditionsOperation in experiment
53% at 80℃; Sealed tube In a sealed tube was added 2-hydroxy-5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)pyridine (300 mg, 1.357 mmol), sodium chlorodifluoroacetate (320 mg, 2.036 mmol) in acetonitrile (5 mL). This suspension was heated to 80°C and stirred overnight. The reaction mixture was cooled down to rt, diluted with EtOAc, washed with an aqueous solution of NaHC03 and brine. The organic layer dried over MgS04, filtered and evaporated. Purification by flash chromatography on silica gel (CH2CI2/MeOH, 95/5) gave the title compound (197 mg, 53percent yield). MS: 272.8 [M+H]+, Rt (6) = 3.12 min.
Reference: [1] Patent: WO2013/88404, 2013, A1, . Location in patent: Page/Page column 96
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