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[ CAS No. 109179-31-9 ] {[proInfo.proName]}

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Chemical Structure| 109179-31-9
Chemical Structure| 109179-31-9
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Product Details of [ 109179-31-9 ]

CAS No. :109179-31-9 MDL No. :MFCD18392002
Formula : C8H7BrO Boiling Point : -
Linear Structure Formula :- InChI Key :CYQUDJGXCABLPN-UHFFFAOYSA-N
M.W : 199.05 Pubchem ID :13707076
Synonyms :

Calculated chemistry of [ 109179-31-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.5
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.204 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.72 mg/ml ; 0.00362 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0512 mg/ml ; 0.000257 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 109179-31-9 ]

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

Application In Synthesis of [ 109179-31-9 ]

* 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 [ 109179-31-9 ]
  • Downstream synthetic route of [ 109179-31-9 ]

[ 109179-31-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 168886-97-3 ]
  • [ 109179-31-9 ]
YieldReaction ConditionsOperation in experiment
95% With pyridinium chlorochromate In dichloromethane at 20℃; A solution of the (2-bromo-3-methylphenyl)methanol 35 (100mg, 0.49mmol, 1equiv), PCC (161mg, 0.75mmol, 1.5equiv), and Celite (0.48mg) in anhydrous CH2Cl2 (4.5mL) was stirred at room temperature overnight. The mixture was quenched by addition of brine and extracted with Et2O. Combined organic layers were washed with water, brine, dried over Na2SO4, filtered, and concentrated under reduced pressure. Crude product was passed through a silica/Celite plug and concentrated to give 36 (94mg, 95percent) as a white solid. Rf=0.57 (Pentane/Et2O 95:5). 1H NMR (400MHz, CDCl3) δ (ppm)=10.45 (d, 4J=0.8Hz, 1H, H-8), 7.75–7.73 (m, 1H, H-6), 7.48 (ddd, 3J=7.6Hz, 4J=1.6Hz, 5J=0.8Hz, 1H, H-4), 7.32 (br t, 3J=7.6Hz, 1H, H-5), 2.48 (s, 3H, H-7). 13C NMR (125MHz, CDCl3) δ (ppm)=192.8 (C-8), 139.7 (C-3), 136.4 (C-4), 134.1 (C-1), 129.7 (C-2), 127.52 (C-5 or 6), 127.45 (C-5 or 6), 23.0 (C-7). IR (CDCl3) ν (cm−1)=3339, 2982, 2920, 2866, 1889, 1695, 1674, 1573, 1448, 1373, 1237, 1031, 912, 779, 690, 536. HRMS (GC FI, 10,000V) calculated for C8H7BrO [M] 197.96803, found 197.96767 (Diff.: −1.80ppm). Mp=50°C.
89% With pyridinium chlorochromate In dichloromethane at 20℃; [00203] A flask was charged with (2-bromo-3-methylphenyl)methanol (5.00 g, 24.9 mmol, 1.00 equiv), pyridinium chlorochromate (16.2 g, 75.0 mmol, 3.00 equiv), and DCM (70 mL). The resulting solution was stirred overnight at rt and concentrated. The residue was chromatographed on a silica gel column (20:80 EtOAc/petroleum ether) to provide 2-bromo-3-methylbenzaldehyde (4.40 g, 89percent yield) as a white solid. GCMS (EI, m/z): 198 [M]+.
Reference: [1] Comptes Rendus Chimie, 2017, vol. 20, # 6, p. 665 - 681
[2] Patent: WO2016/149401, 2016, A2, . Location in patent: Paragraph 00203
[3] Photochemical and Photobiological Sciences, 2018, vol. 17, # 3, p. 290 - 301
[4] Patent: US2011/82109, 2011, A1, . Location in patent: Page/Page column 33
[5] Chemistry - An Asian Journal, 2018, vol. 13, # 17, p. 2401 - 2404
  • 2
  • [ 131001-86-0 ]
  • [ 109179-31-9 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 52, p. 11852 - 11859
[2] Patent: WO2016/149401, 2016, A2,
[3] Comptes Rendus Chimie, 2017, vol. 20, # 6, p. 665 - 681
  • 3
  • [ 53663-39-1 ]
  • [ 109179-31-9 ]
Reference: [1] Comptes Rendus Chimie, 2017, vol. 20, # 6, p. 665 - 681
[2] Photochemical and Photobiological Sciences, 2018, vol. 17, # 3, p. 290 - 301
[3] Chemistry - An Asian Journal, 2018, vol. 13, # 17, p. 2401 - 2404
[4] Patent: US2011/82109, 2011, A1,
  • 4
  • [ 52780-15-1 ]
  • [ 109179-31-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 13, p. 2493 - 2502
  • 5
  • [ 576-22-7 ]
  • [ 109179-31-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, p. 3285 - 3286
  • 6
  • [ 66790-58-7 ]
  • [ 109179-31-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, p. 3285 - 3286
  • 7
  • [ 109179-31-9 ]
  • [ 53663-39-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, p. 3285 - 3286
  • 8
  • [ 109179-31-9 ]
  • [ 610794-15-5 ]
Reference: [1] Patent: US2016/9706, 2016, A1,
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