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[ CAS No. 88223-35-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 88223-35-2
Chemical Structure| 88223-35-2
Structure of 88223-35-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88223-35-2 ]

CAS No. :88223-35-2 MDL No. :MFCD12031333
Formula : C21H25Br Boiling Point : -
Linear Structure Formula :- InChI Key :AVCNDQUBVOMMSL-UHFFFAOYSA-N
M.W : 357.33 Pubchem ID :22381647
Synonyms :

Calculated chemistry of [ 88223-35-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.43
Num. rotatable bonds : 6
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 100.93
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.31
Log Po/w (XLOGP3) : 8.36
Log Po/w (WLOGP) : 7.1
Log Po/w (MLOGP) : 6.28
Log Po/w (SILICOS-IT) : 7.43
Consensus Log Po/w : 6.69

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.33
Solubility : 0.0000167 mg/ml ; 0.0000000468 mol/l
Class : Poorly soluble
Log S (Ali) : -8.23
Solubility : 0.00000212 mg/ml ; 0.0000000059 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.19
Solubility : 0.000000233 mg/ml ; 0.0000000007 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.18

Safety of [ 88223-35-2 ]

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

Application In Synthesis of [ 88223-35-2 ]

* 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 [ 88223-35-2 ]
  • Downstream synthetic route of [ 88223-35-2 ]

[ 88223-35-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 15069-42-8 ]
  • [ 88223-35-2 ]
YieldReaction ConditionsOperation in experiment
92.7% With N-Bromosuccinimide In acetone at 80℃; for 3 h; Inert atmosphere A mixture of 9,9-Di(n-butyl)fluorene (26 g, 92 mmol) and NBS (16.5 g, 92 mmol) in acetone (200 mL) was stirred under nitrogen at 80 °C for 3 h.
After cooling to room temperature, the solution was poured into cold water and the resulting mixture was extracted with DCM (3 * 200 mL).
The combined organic layers were washed with water, dried over anhydrous sodium sulfate, filtered, and concentrated to dryness.
The crude product was purified by short-column chromatography on silica gel using petroleum ether as eluent to afford the desired product as a colorless solid 7 (29.2 g, 92.7percent yield); m.p. 58-61 °C. 1H NMR (400 MHz, CDCl3): δ (ppm): 7.64-7.66 (m, 1H), 7.50-7.55 (m, 1H), 7.43-7.47 (m, 2H), 7.31-7.34 (m, 3H), 1.88-1.96 (m, 4H), 1.03-1.12 (m, 4H), 0.68 (t, 6H, J = 7.4 Hz), 0.52-0.63 (m, 4H).
78% With iron(III) oxide; bromine In benzene at 40℃; for 2 h; After the 9,9-dibutyl-9H-fluorene 3g (10.77mmol dissolved in benzene, Bromine 1,89g (11.75mmol) and Iron (III) oxide Insert the 1.91g (12.93mmol) after 2 hours of reaction at 40 . A column CH2Cl2-hexane (1: 3) separated by a 78percent yield Obtained.
Reference: [1] Australian Journal of Chemistry, 2008, vol. 61, # 7, p. 541 - 546
[2] Chemistry - A European Journal, 2005, vol. 11, # 11, p. 3285 - 3293
[3] Dyes and Pigments, 2012, vol. 95, # 3, p. 679 - 688
[4] New Journal of Chemistry, 2015, vol. 39, # 2, p. 1038 - 1044
[5] Patent: KR101567837, 2015, B1, . Location in patent: Paragraph 0201; 0204; 0205; 0217
  • 2
  • [ 109-65-9 ]
  • [ 1133-80-8 ]
  • [ 88223-35-2 ]
Reference: [1] Journal of Materials Chemistry C, 2015, vol. 3, # 15, p. 3730 - 3744
[2] Patent: US7271406, 2007, B2,
[3] Organic and Biomolecular Chemistry, 2012, vol. 10, # 24, p. 4704 - 4711
[4] Organic and Biomolecular Chemistry, 2012, vol. 10, # 33, p. 6693 - 6704
[5] Dyes and Pigments, 2013, vol. 96, # 2, p. 516 - 524
  • 3
  • [ 542-69-8 ]
  • [ 1133-80-8 ]
  • [ 88223-35-2 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 10, p. 2702 - 2705
  • 4
  • [ 86-73-7 ]
  • [ 88223-35-2 ]
Reference: [1] Chemistry - A European Journal, 2005, vol. 11, # 11, p. 3285 - 3293
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 24, p. 4704 - 4711
[3] Organic and Biomolecular Chemistry, 2012, vol. 10, # 33, p. 6693 - 6704
[4] Dyes and Pigments, 2012, vol. 95, # 3, p. 679 - 688
[5] New Journal of Chemistry, 2015, vol. 39, # 2, p. 1038 - 1044
[6] Patent: KR101567837, 2015, B1,
  • 5
  • [ 109-65-9 ]
  • [ 88223-13-6 ]
  • [ 88223-34-1 ]
  • [ 88223-35-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1592 - 1603[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1822 - 1835
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