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[ CAS No. 400607-31-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 400607-31-0
Chemical Structure| 400607-31-0
Structure of 400607-31-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 400607-31-0 ]

CAS No. :400607-31-0 MDL No. :MFCD22581299
Formula : C25H19BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CPFALCJMNUHBHP-UHFFFAOYSA-N
M.W : 362.23 Pubchem ID :59343999
Synonyms :

Calculated chemistry of [ 400607-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.04
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 113.57
TPSA : 40.46 ?2

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) : -4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.57
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 4.09
Log Po/w (SILICOS-IT) : 4.01
Consensus Log Po/w : 3.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.03
Solubility : 0.000337 mg/ml ; 0.000000931 mol/l
Class : Poorly soluble
Log S (Ali) : -6.18
Solubility : 0.000239 mg/ml ; 0.000000659 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.05
Solubility : 0.000000322 mg/ml ; 0.0000000009 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.65

Safety of [ 400607-31-0 ]

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 [ 400607-31-0 ]

* 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.

  • Upstream synthesis route of [ 400607-31-0 ]

[ 400607-31-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 688-74-4 ]
  • [ 474918-32-6 ]
  • [ 400607-31-0 ]
Reference： [1] Patent: US2012/309974, 2012, A1, . Location in patent: Page/Page column 13
  • 2
  • [ 121-43-7 ]
  • [ 474918-32-6 ]
  • [ 400607-31-0 ]
YieldReaction ConditionsOperation in experiment
4 g With n-butyllithium In tetrahydrofuran at -78℃; Take 10 grams of 2-bromo-9,9-diphenylfluorene and 100 ml of anhydrous tetrahydrofuran was added to a 1 liter flask,Cooled to -78 ° C with liquid nitrogen,25.2 ml of n-butyllithium and trimethyl borate are slowly added dropwise with stirring,After the natural return to room temperature,Add appropriate amount of dilute hydrochloric acid hydrolysis,Then extracted with ethyl acetate,The organic layer was separated and dried over anhydrous sodium sulfate. The solvent was removed under reduced pressure and 4 g of product was eluted with hexane.
Reference： [1] Patent: CN106957272, 2017, A, . Location in patent: Paragraph 0090; 0091
  • 3
  • [ 121-43-7 ]
  • [ 7732-18-5 ]
  • [ 474918-32-6 ]
  • [ 400607-31-0 ]
YieldReaction ConditionsOperation in experiment
4 g
Stage #1: With n-butyllithium In tetrahydrofuran at -78℃;
Stage #2: With hydrogenchloride In tetrahydrofuran		 Take 10g of 2-bromo-9,9-diphenylfluorene and 100ml of anhydrous tetrahydrofuran into a 1L flask.The liquid nitrogen was cooled to -78°C, and 25.2 ml of n-butyllithium and trimethyl borate were slowly added dropwise with stirring. After the addition, the mixture was naturally returned to room temperature and added with an appropriate amount of dilute hydrochloric acid to hydrolyze ethyl acetate (Ethyl acetate). ) Extraction, separation of the organic layer, drying over anhydrous sodium sulfate, removal of the solvent under reduced pressure, and precipitation of 4 g of product as hexane.
Reference： [1] Patent: TWI603960, 2017, B, . Location in patent: Paragraph 0069; 0070
  • 4
  • [ 474918-32-6 ]
  • [ 400607-31-0 ]
Reference： [1] Patent: WO2015/73343, 2015, A1,
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