Home Cart 0 Sign in  

[ CAS No. 81090-53-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 81090-53-1
Chemical Structure| 81090-53-1
Structure of 81090-53-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 81090-53-1 ]

Related Doc. of [ 81090-53-1 ]

Alternatived Products of [ 81090-53-1 ]

Product Details of [ 81090-53-1 ]

CAS No. :81090-53-1 MDL No. :MFCD00060104
Formula : C18H13Br2N Boiling Point : -
Linear Structure Formula :- InChI Key :KIGVOJUDEQXKII-UHFFFAOYSA-N
M.W : 403.11 Pubchem ID :13594707
Synonyms :

Calculated chemistry of [ 81090-53-1 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.53
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.98
Log Po/w (XLOGP3) : 7.12
Log Po/w (WLOGP) : 6.68
Log Po/w (MLOGP) : 6.12
Log Po/w (SILICOS-IT) : 5.06
Consensus Log Po/w : 5.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.26
Solubility : 0.0000221 mg/ml ; 0.0000000548 mol/l
Class : Poorly soluble
Log S (Ali) : -7.01
Solubility : 0.0000396 mg/ml ; 0.0000000983 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.39
Solubility : 0.00000164 mg/ml ; 0.0000000041 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.31

Safety of [ 81090-53-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 81090-53-1 ]

* 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 [ 81090-53-1 ]
  • Downstream synthetic route of [ 81090-53-1 ]

[ 81090-53-1 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 68-12-2 ]
  • [ 81090-53-1 ]
  • [ 53566-95-3 ]
Reference: [1] Journal of Physical Chemistry B, 1999, vol. 103, # 49, p. 10741 - 10745
  • 2
  • [ 603-34-9 ]
  • [ 81090-53-1 ]
YieldReaction ConditionsOperation in experiment
99% With N-Bromosuccinimide In ethyl acetate at 20℃; for 24 h; Step 1: Synthesis of 4,4'-dibromotriphenylamine] [0479]A synthetic scheme of 4,4'-dibromotriphenylamine in Step 1 is shown in the following (K-I). [0480][0481]After 12 g (50 mmol) of triphenylamine was dissolved in a mixture solvent of 250 mL of ethyl acetate in a 500-mL conical flask, 18 g (100 mmol) of λT-bromo succinimide (abbreviation: NBS) was added to this solution. After that, this mixture was stirred at room temperature for 24 hours. After completion of the reaction, this mixture solution was washed with water, and magnesium sulfate was added thereto to remove moisture. This mixture solution was filtrated and the obtained filtrate was concentrated and dried to obtain 20 g of an objective white solid at a yield of 99 percent
99% With N-Bromosuccinimide In ethyl acetate at 20℃; for 24 h; After 12 g (50 mmol) of triphenylamine was dissolved in 250 mL of ethyl acetate in a 500-mL conical flask, 18 g (100 mmol) of iV-Bromosuccinimide (abbreviation: NBS) was added to this solution. After that, this mixture was stirred at room temperature for 24 hours to be reacted. After completion of the reaction, this mixture solution was washed with water, and magnesium sulfate was added thereto to remove moisture. This mixture solution was filtrated, and the obtained filtrate was concentrated and dried to obtain 20 g of an objective white solid at a yield of 99 percent. A synthesis scheme of Step 1 is shown in (b-4) given below.
Reference: [1] Patent: WO2009/72587, 2009, A1, . Location in patent: Page/Page column 191
[2] Patent: WO2009/139358, 2009, A1, . Location in patent: Page/Page column 90
[3] Journal of Materials Chemistry C, 2016, vol. 4, # 13, p. 2579 - 2586
[4] Journal of Materials Chemistry C, 2016, vol. 4, # 43, p. 10301 - 10308
[5] Journal of Materials Chemistry, 2012, vol. 22, # 23, p. 11629 - 11635
[6] New Journal of Chemistry, 2016, vol. 40, # 11, p. 9725 - 9738
[7] RSC Advances, 2016, vol. 6, # 3, p. 2191 - 2201
[8] Journal of Materials Chemistry C, 2018, vol. 6, # 41, p. 11111 - 11117
[9] Journal of the American Chemical Society, 2016, vol. 138, # 34, p. 10742 - 10745
[10] Journal of Materials Chemistry, 2012, vol. 22, # 16, p. 7945 - 7953
[11] Physical Chemistry Chemical Physics, 2018, vol. 20, # 44, p. 28279 - 28286
[12] Journal of Physical Chemistry B, 1999, vol. 103, # 49, p. 10741 - 10745
[13] Patent: US2006/208235, 2006, A1, . Location in patent: Page/Page column 8-9
[14] Dyes and Pigments, 2014, vol. 106, p. 58 - 70
[15] Journal of the American Chemical Society, 2017, vol. 139, # 32, p. 11073 - 11080
  • 3
  • [ 589-87-7 ]
  • [ 62-53-3 ]
  • [ 81090-53-1 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 37, p. 28879 - 28884
[2] RSC Advances, 2014, vol. 4, # 32, p. 16385 - 16390
[3] New Journal of Chemistry, 2018, vol. 42, # 22, p. 18448 - 18457
[4] Journal of Organometallic Chemistry, 2009, vol. 694, # 12, p. 1818 - 1825
[5] Organic and Biomolecular Chemistry, 2016, vol. 14, # 10, p. 2961 - 2968
[6] Patent: WO2006/114921, 2006, A1, . Location in patent: Page/Page column 74-77
[7] Dyes and Pigments, 2014, vol. 104, p. 1 - 7
[8] Ultrasonics Sonochemistry, 2015, vol. 22, p. 365 - 370
  • 4
  • [ 66-71-7 ]
  • [ 591-50-4 ]
  • [ 16292-17-4 ]
  • [ 81090-53-1 ]
Reference: [1] Patent: US2006/83945, 2006, A1,
  • 5
  • [ 16292-17-4 ]
  • [ 104-15-4 ]
  • [ 637-88-7 ]
  • [ 81090-53-1 ]
Reference: [1] Patent: US6300502, 2001, B1,
  • 6
  • [ 16292-17-4 ]
  • [ 637-88-7 ]
  • [ 81090-53-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 3, p. 803 - 808
[2] RSC Advances, 2014, vol. 4, # 65, p. 34332 - 34342
  • 7
  • [ 591-50-4 ]
  • [ 16292-17-4 ]
  • [ 81090-53-1 ]
Reference: [1] Journal of Materials Chemistry B, 2017, vol. 5, # 43, p. 8525 - 8531
  • 8
  • [ 4051-56-3 ]
  • [ 81090-53-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 3, p. 803 - 808
  • 9
  • [ 99234-92-1 ]
  • [ 81090-53-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 3, p. 803 - 808
  • 10
  • [ 603-35-0 ]
  • [ 81090-53-1 ]
Reference: [1] New Journal of Chemistry, 2016, vol. 40, # 12, p. 10246 - 10258
Same Skeleton Products
Historical Records