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[ CAS No. 15442-91-8 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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3d Animation Molecule Structure of 15442-91-8
Chemical Structure| 15442-91-8
Chemical Structure| 15442-91-8
Structure of 15442-91-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15442-91-8 ]

CAS No. :15442-91-8 MDL No. :MFCD00009664
Formula : C10H10Br4 Boiling Point : -
Linear Structure Formula :- InChI Key :UTXIKCCNBUIWPT-UHFFFAOYSA-N
M.W : 449.80 Pubchem ID :284971
Synonyms :

Calculated chemistry of [ 15442-91-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.79
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 4.16
Log Po/w (WLOGP) : 4.66
Log Po/w (MLOGP) : 5.18
Log Po/w (SILICOS-IT) : 5.9
Consensus Log Po/w : 4.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.3
Solubility : 0.00224 mg/ml ; 0.00000498 mol/l
Class : Moderately soluble
Log S (Ali) : -3.87
Solubility : 0.061 mg/ml ; 0.000136 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.3
Solubility : 0.0000225 mg/ml ; 0.0000000501 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.06

Safety of [ 15442-91-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15442-91-8 ]

* 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 [ 15442-91-8 ]
  • Downstream synthetic route of [ 15442-91-8 ]

[ 15442-91-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 95-93-2 ]
  • [ 15442-91-8 ]
YieldReaction ConditionsOperation in experiment
15% With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane at 77℃; for 0.833333 h; 1,2,4,5-tetrakis(bromomethyl)benzene (1c) was obtained by the reaction of 1,2,4,5-tetramethylbenzene(2.8 g; 20 mmol) with NBS (14.4 g; 80 mmol) and benzoyl peroxide (1 g; 5.9 mmol) in tetrachloromethane(50 mL). Reagents were heated at 77 °C for 50 min. The precipitate was filtered off under reducedpressure and washed with hot tetrachloromethane. The filtrate was concentrated to small volume andcooled to 4 °C. Crude product was filtrated and purified by crystallization from methanol. Rt< 1 h,white solid (15percent), m.p. 159–160 °C. 1H-NMR (CDCl3) δ: 7.37 ppm (2H, a), 4.60 ppm (8H, b). 13C-NMR(CDCl3) : 137.6 ppm (a), 133.6 ppm (h), 28.7 ppm (b). FT-IR (KBr) νmax: 3026, 2980, 2933, 1504, 1456,1210, 911, 797, 678, 598.
Reference: [1] Journal of the Chinese Chemical Society, 2002, vol. 49, # 1, p. 77 - 82
[2] Angewandte Chemie - International Edition, 2006, vol. 45, # 26, p. 4281 - 4286
[3] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 247, p. 23 - 30
[4] Heterocycles, 2015, vol. 90, # 1, p. 645 - 658
[5] Tetrahedron Letters, 2015, vol. 56, # 26, p. 3992 - 3995
[6] Tetrahedron, 2015, vol. 71, # 38, p. 6944 - 6955
[7] Chemical Communications, 2010, vol. 46, # 20, p. 3505 - 3507
[8] Journal of the American Chemical Society, 2017, vol. 139, # 41, p. 14676 - 14683
[9] Journal of the American Chemical Society, 2017, vol. 139, # 8, p. 2888 - 2891
[10] Molecules, 2017, vol. 22, # 11,
[11] Journal of the American Chemical Society, 2013, vol. 135, # 4, p. 1193 - 1196
[12] Acta Crystallographica Section C: Crystal Structure Communications, 1997, vol. 53, # 9, p. 1329 - 1331
[13] Chemische Berichte, 1956, vol. 89, p. 2328,2330
[14] Bulletin de la Societe Chimique de France, 1975, p. 2121 - 2127
[15] Journal of Organic Chemistry, 1990, vol. 55, # 3, p. 881 - 890
[16] Synthetic Communications, 2005, vol. 35, # 1, p. 129 - 135
[17] Organic Letters, 2000, vol. 2, # 4, p. 425 - 427
[18] Journal of Materials Chemistry, 2007, vol. 17, # 4, p. 364 - 371
[19] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2007, vol. 62, # 5, p. 725 - 731
  • 2
  • [ 35168-62-8 ]
  • [ 15442-91-8 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 9, p. 2012 - 2022
[2] Patent: US2865964, 1955, ,
  • 3
  • [ 106-42-3 ]
  • [ 15442-91-8 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 9, p. 2012 - 2022
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