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[ CAS No. 15499-84-0 ] {[proInfo.proName]}

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Chemical Structure| 15499-84-0
Chemical Structure| 15499-84-0
Structure of 15499-84-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15499-84-0 ]

CAS No. :15499-84-0 MDL No. :MFCD00039156
Formula : C25H20N2 Boiling Point : -
Linear Structure Formula :C13H8(C6H4NH2)2 InChI Key :KIFDSGGWDIVQGN-UHFFFAOYSA-N
M.W : 348.44 Pubchem ID :631552
Synonyms :

Calculated chemistry of [ 15499-84-0 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.04
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 112.55
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 5.31
Log Po/w (WLOGP) : 5.23
Log Po/w (MLOGP) : 4.63
Log Po/w (SILICOS-IT) : 5.17
Consensus Log Po/w : 4.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.87
Solubility : 0.000469 mg/ml ; 0.00000134 mol/l
Class : Moderately soluble
Log S (Ali) : -6.15
Solubility : 0.000244 mg/ml ; 0.000000701 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.45
Solubility : 0.000000123 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.11

Safety of [ 15499-84-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15499-84-0 ]

* 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 [ 15499-84-0 ]
  • Downstream synthetic route of [ 15499-84-0 ]

[ 15499-84-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 486-25-9 ]
  • [ 62-53-3 ]
  • [ 15499-84-0 ]
YieldReaction ConditionsOperation in experiment
93.4% With sodium hydrogensulfite In toluene at 125 - 150℃; for 6 h; 72 g of 9-fluorenone , 155.4 g of aniline hydrochloride, 10 g of sodium bisulfite, and 72 g of a 9-fluorenone, were added to the reaction apparatus equipped with a water trap.145 g of aniline and 100 g of toluene are heated to 125-130° C. under stirring, and incubated at 125-130° C. for 3 hours, and the generated water passes through. Toluene was brought to the trap. Then, the temperature was raised slowly to 145-150 for 3 hours. After the reaction is over, cool down to 95°C. At this temperature, 10percent sodium hydroxide solution was added dropwise until the pH of the feed solution was approximately , 95° C., and the mixture was neutralized for 3 hours. Thermal stratification was performed at 95° C., the aqueous layer was separated, and the upper oil layer was collected and added to the flask. Under stirring, the temperature was gradually lowered to 20 to 30°C, and the mixture was sufficiently stirred at 20 to 30°C for 1 hour to be sufficiently crystallized. filter,About 185.6g after drying. 185.6 g of 9,9-bis(4-aminophenyl)fluorene and 300 g of xylene were added to the biscuit, 20 to 30Fully beaten at °C, filter,The product had a wet weight of 170 g, 141 g after drying, and a purity of 99.5percent (HPLC normalized content).Obtained above was 141 g of 9,9-bis(4-aminophenyl)fluorene, 2800 g of deionized water, 49.3 g of 33percent hydrochloric acid and 28 g ofActivated carbon was added to the flask, and the temperature was raised to 65-70°C to defocus for 2 hours. Heat filtration at 70°C. Add filtrate to burnIn the bottle, add 10percent ammonia water and feed solution at pH 60 to 65°C to pH 9 to 10. Stir at 60-65°C for 3 hours.Make it fully neutralized. After the end of the neutralization,After cooling down to 20 to 30°C, filtering and drying the 130g product, the yield is 93.4percent, the appearance is pure white solid,The purity is 99.7percent.
Reference: [1] Patent: CN107892649, 2018, A, . Location in patent: Paragraph 0023-0042
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 23, p. 240
  • 2
  • [ 76123-68-7 ]
  • [ 15499-84-0 ]
Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 9, p. 2592 - 2596
  • 3
  • [ 486-25-9 ]
  • [ 15499-84-0 ]
Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 9, p. 2592 - 2596
  • 4
  • [ 103-84-4 ]
  • [ 15499-84-0 ]
Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 9, p. 2592 - 2596
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