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[ CAS No. 126930-72-1 ] {[proInfo.proName]}

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Chemical Structure| 126930-72-1
Chemical Structure| 126930-72-1
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Product Details of [ 126930-72-1 ]

CAS No. :126930-72-1 MDL No. :MFCD00191386
Formula : C18H29Br Boiling Point : -
Linear Structure Formula :- InChI Key :RFFMRBISTZHCNY-UHFFFAOYSA-N
M.W : 325.33 Pubchem ID :15120506
Synonyms :

Calculated chemistry of [ 126930-72-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.67
Num. rotatable bonds : 11
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 91.98
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.75
Log Po/w (XLOGP3) : 8.96
Log Po/w (WLOGP) : 6.91
Log Po/w (MLOGP) : 6.27
Log Po/w (SILICOS-IT) : 7.1
Consensus Log Po/w : 6.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.01
Solubility : 0.0000318 mg/ml ; 0.0000000978 mol/l
Class : Poorly soluble
Log S (Ali) : -8.85
Solubility : 0.000000461 mg/ml ; 0.0000000014 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.06
Solubility : 0.0000028 mg/ml ; 0.0000000086 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.27

Safety of [ 126930-72-1 ]

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

Application In Synthesis of [ 126930-72-1 ]

* 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 [ 126930-72-1 ]
  • Downstream synthetic route of [ 126930-72-1 ]

[ 126930-72-1 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 231606-35-2 ]
  • [ 126930-72-1 ]
YieldReaction ConditionsOperation in experiment
60% With potassium carbonate; hydrazine In 2,2'-[1,2-ethanediylbis(oxy)]bisethanol for 15 h; Heating / reflux Hydrazine monohydrate (23.6 ml, 4.5 eq) and then potash (24.3 g, 4 eq) are added to a solution of WP59 prepared according to example 15 (36.5 g, 108.87 mmol) in tri(ethylene glycol) (180 ml). The mixture is stirred at reflux for approximately 15 hours. After cooling, it is poured into water, acidified with concentrated HCl, then extracted with dichloromethane. The organic phase is washed with water, dried on magnesium sulfate, filtered and concentrated under reduced pressure. The residue is purified by flash chromatography on a silica gel (pentane 100percent) to yield 21.2 g (60percent, not optimized) of a colorless oil. Analyses identical to the literature.
Reference: [1] Chemistry - A European Journal, 2001, vol. 7, # 10, p. 2197 - 2205
[2] Chemistry - A European Journal, 2000, vol. 6, # 23, p. 4327 - 4342
[3] Patent: US2008/267892, 2008, A1, . Location in patent: Page/Page column 10
[4] Chemistry - A European Journal, 2017, vol. 23, # 72, p. 18129 - 18133
[5] Journal of Organic Chemistry, 2015, vol. 80, # 19, p. 9401 - 9409
[6] Journal of Materials Chemistry C, 2016, vol. 4, # 18, p. 3963 - 3969
[7] Journal of the American Chemical Society, 1951, vol. 73, p. 126
[8] Molecular Crystals and Liquid Crystals, 2003, vol. 396, p. 241 - 250
  • 2
  • [ 106-37-6 ]
  • [ 15890-72-9 ]
  • [ 126930-72-1 ]
Reference: [1] Macromolecules, 2003, vol. 36, # 2, p. 291 - 297
[2] Chemical Communications, 2006, # 17, p. 1862 - 1863
  • 3
  • [ 112-16-3 ]
  • [ 126930-72-1 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2003, vol. 396, p. 241 - 250
[2] Chemistry - A European Journal, 2001, vol. 7, # 10, p. 2197 - 2205
[3] Chemistry - A European Journal, 2000, vol. 6, # 23, p. 4327 - 4342
[4] Journal of Organic Chemistry, 2015, vol. 80, # 19, p. 9401 - 9409
[5] Journal of Materials Chemistry C, 2016, vol. 4, # 18, p. 3963 - 3969
[6] Chemistry - A European Journal, 2017, vol. 23, # 72, p. 18129 - 18133
  • 4
  • [ 108-86-1 ]
  • [ 126930-72-1 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 19, p. 9401 - 9409
[2] Journal of Materials Chemistry C, 2016, vol. 4, # 18, p. 3963 - 3969
[3] Chemistry - A European Journal, 2017, vol. 23, # 72, p. 18129 - 18133
  • 5
  • [ 143-15-7 ]
  • [ 126930-72-1 ]
Reference: [1] Journal of Materials Chemistry, 2001, vol. 11, # 4, p. 1063 - 1071
  • 6
  • [ 108-90-7 ]
  • [ 126930-72-1 ]
Reference: [1] Journal of Materials Chemistry, 2001, vol. 11, # 4, p. 1063 - 1071
  • 7
  • [ 123-01-3 ]
  • [ 126930-72-1 ]
Reference: [1] Journal of Materials Chemistry, 2001, vol. 11, # 4, p. 1063 - 1071
  • 8
  • [ 126930-72-1 ]
  • [ 206763-93-1 ]
Reference: [1] Journal of the American Chemical Society, 2000, vol. 122, # 32, p. 7707 - 7717
[2] Patent: US2010/137611, 2010, A1, . Location in patent: Page/Page column 13-14
[3] Journal of Photochemistry and Photobiology A: Chemistry, 2010, vol. 212, # 2-3, p. 176 - 182
  • 9
  • [ 121-43-7 ]
  • [ 126930-72-1 ]
  • [ 7732-18-5 ]
  • [ 206763-93-1 ]
YieldReaction ConditionsOperation in experiment
32 mg
Stage #1: With magnesium In tetrahydrofuran at 20℃; for 1 h;
Stage #2: for 0.5 h; Cooling with ice
Stage #3: With hydrogenchloride In tetrahydrofuran at 20℃; for 0.5 h;
Magnesium (3.3 g), tetrahydrofuran (20ml) were placed in aflask, and tetrahydrofuran (100ml) solution of 1-bromo-4-dodecylbenzene (40.1g) was added dropwise slowly at a rate to maintain reflux, and (4-dodecylphenyl) magnesium bromide was prepared. This was cooled in anice-water bath, and trimethyl borate (15.4g) was dropped slowly. After stirringfor 1 hour at room temperature, water and then concentrated hydrochloric acid(16 ml) were added, and stirred for 30 minutes. After extraction with ethylacetate, it was washed with water, dried over anhydrous sodium sulfate, andconcentrated to give (4-dodecylphenyl) boronic acid (32 g).
Reference: [1] Patent: JP2015/203027, 2015, A, . Location in patent: Paragraph 0273
  • 10
  • [ 5419-55-6 ]
  • [ 126930-72-1 ]
  • [ 206763-93-1 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 72, p. 18129 - 18133
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