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[ CAS No. 92-88-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 92-88-6
Chemical Structure| 92-88-6
Structure of 92-88-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 92-88-6 ]

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Product Details of [ 92-88-6 ]

CAS No. :92-88-6 MDL No. :MFCD00002348
Formula : C12H10O2 Boiling Point : -
Linear Structure Formula :[(C6H4OH)2] InChI Key :VCCBEIPGXKNHFW-UHFFFAOYSA-N
M.W : 186.21 Pubchem ID :7112
Synonyms :
Chemical Name :[1,1'-Biphenyl]-4,4'-diol

Calculated chemistry of [ 92-88-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.92
TPSA : 40.46 ?2

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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.284 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.637 mg/ml ; 0.00342 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.032 mg/ml ; 0.000172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 92-88-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P264-P280-P391-P337+P313-P302+P352+P312 UN#:3077
Hazard Statements:H312-H315-H318-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 92-88-6 ]

* 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.

  • Upstream synthesis route of [ 92-88-6 ]
  • Downstream synthetic route of [ 92-88-6 ]

[ 92-88-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 92-88-6 ]
  • [ 20601-38-1 ]
YieldReaction ConditionsOperation in experiment
96.7 %Chromat. With hydrogen In isopropyl alcohol at 150℃; for 2 h; Autoclave; Industrial scale A 300-mL autoclave equipped with a stirring device was charged with 20 g of 4,4'-biphenol, 1 g of Raney nickel, and 80 g of 2-propanol, and a hydrogenation reaction was carried out for 2 hours at a hydrogen pressure of 6 MPa and a reaction temperature of 150°C. 2-Propanol was added to the obtained reaction solution until the crystals had completely dissolved.
Then, filtration was carried out to obtain a reaction product solution from which the catalyst had been removed.
Then, 21.4 g of crude 4,4'-bicyclohexanol (A) (purity: 96.7percent) was obtained by concentrating and drying this reaction product solution.
Reference： [1] Chemistry - A European Journal, 2009, vol. 15, # 28, p. 6953 - 6963
[2] Collection of Czechoslovak Chemical Communications, 1974, vol. 39, p. 249 - 256
[3] Patent: US4910350, 1990, A,
[4] Patent: EP2837615, 2015, A1, . Location in patent: Paragraph 0045
[5] Advanced Synthesis and Catalysis, 2018, vol. 360, # 20, p. 3924 - 3929
  • 2
  • [ 92-88-6 ]
  • [ 20601-38-1 ]
  • [ 16715-88-1 ]
  • [ 105640-07-1 ]
Reference： [1] Organic Letters, 2015, vol. 17, # 13, p. 3218 - 3221
  • 3
  • [ 92-88-6 ]
  • [ 20601-38-1 ]
  • [ 16715-88-1 ]
Reference： [1] Organic Letters, 2015, vol. 17, # 13, p. 3218 - 3221
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