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[ CAS No. 824-54-4 ] {[proInfo.proName]}

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Chemical Structure| 824-54-4
Chemical Structure| 824-54-4
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Product Details of [ 824-54-4 ]

CAS No. :824-54-4 MDL No. :MFCD04039890
Formula : C8H7BrO Boiling Point : -
Linear Structure Formula :- InChI Key :MUZMDYCVUCMIDC-UHFFFAOYSA-N
M.W :199.04 Pubchem ID :4645292
Synonyms :

Calculated chemistry of [ 824-54-4 ]

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) : 1.84
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 : 2.5

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 : 1.29

Safety of [ 824-54-4 ]

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

Application In Synthesis of [ 824-54-4 ]

* 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 [ 824-54-4 ]
  • Downstream synthetic route of [ 824-54-4 ]

[ 824-54-4 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 824-53-3 ]
  • [ 824-54-4 ]
YieldReaction ConditionsOperation in experiment
83% at 55℃; for 1 h; Microwave irradiation General procedure: The benzyl alcohols substrates (1a–1p) (0.2mmol), FeCl3·6H2O (0.002mmol, 5.4mg) and triphenylmethanol 2 (0.2mmol, 52mg) were mixed in a dried vessel. Then the reaction was irradiated under the microwave at 55°C for 1h. The crude mixture was purified by a flash column chromatography to afford the benzaldehydes (4a–4p).
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 22, p. 13377 - 13381
[2] Tetrahedron, 2015, vol. 71, # 38, p. 6744 - 6748
  • 2
  • [ 938461-09-7 ]
  • [ 824-54-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 44, p. 14593 - 14596[2] Angew. Chem., 2018, vol. 130, # 44, p. 14801 - 14805,5
[3] Patent: EP1956013, 2008, A1, . Location in patent: Page/Page column 28
  • 3
  • [ 42872-73-1 ]
  • [ 824-54-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 9, p. 2473 - 2477[2] Angew. Chem., 2017, vol. 129, p. 2513 - 2517,5
  • 4
  • [ 50-00-0 ]
  • [ 583-68-6 ]
  • [ 824-54-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 21, p. 7879 - 7882
  • 5
  • [ 7745-91-7 ]
  • [ 75-17-2 ]
  • [ 824-54-4 ]
Reference: [1] Synthesis, 2009, # 21, p. 3694 - 3707
  • 6
  • [ 104-85-8 ]
  • [ 824-54-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 9, p. 2473 - 2477[2] Angew. Chem., 2017, vol. 129, p. 2513 - 2517,5
  • 7
  • [ 7697-27-0 ]
  • [ 824-54-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 44, p. 14593 - 14596[2] Angew. Chem., 2018, vol. 130, # 44, p. 14801 - 14805,5
  • 8
  • [ 75-17-2 ]
  • [ 583-68-6 ]
  • [ 824-54-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1964, p. 3103 - 3112
[2] Australian Journal of Chemistry, 1992, vol. 45, # 12, p. 2067 - 2071
  • 9
  • [ 591-17-3 ]
  • [ 100-97-0 ]
  • [ 824-54-4 ]
  • [ 24078-12-4 ]
  • [ 176504-70-4 ]
Reference: [1] Russian Chemical Bulletin, 1995, vol. 44, # 11, p. 2127 - 2130[2] Izvestiya Akademi Nauk, Seriya Khimicheskaya, 1995, # 11, p. 2221 - 2224
  • 10
  • [ 591-17-3 ]
  • [ 100-97-0 ]
  • [ 824-54-4 ]
  • [ 24078-12-4 ]
  • [ 176504-70-4 ]
Reference: [1] Russian Chemical Bulletin, 1995, vol. 44, # 11, p. 2127 - 2130[2] Izvestiya Akademi Nauk, Seriya Khimicheskaya, 1995, # 11, p. 2221 - 2224
  • 11
  • [ 824-54-4 ]
  • [ 876-91-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1964, p. 3103 - 3112
  • 12
  • [ 824-54-4 ]
  • [ 42872-73-1 ]
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 29, p. 2844 - 2847
[2] Organic and Biomolecular Chemistry, 2018, vol. 16, # 42, p. 7959 - 7963
  • 13
  • [ 824-54-4 ]
  • [ 27613-33-8 ]
YieldReaction ConditionsOperation in experiment
45% at 170℃; for 0.075 h; Microwave irradiation 2-Formyl-5-methyl-benzonitrile (III-G).
2-Bromo-4-methylbenzaldehyde VII-G (2.5 g, 12.3 mmol), CuCN (5.52 g, 61.6 mmol) and NiBr2 (807.0 mg, 3.69 mmol) were dissolved in 50 mL NMP.
The reaction mixture was irradiated in a microwave oven for 4.5 min (T=170° C., pmax=17 bar, 200 W, powermax on).
Next, the reaction mixture was poured into H2O (600 mL) and extracted with CH2Cl2 (3*600 mL).
The combined organic phases were dried on MgSO4, evaporated in vacuo and purified by flash chromatography over silicagel (Hexane/EtOAc, 70/30) resulting in pure III-G, 790.6 mg (45percent).
1H-NMR (300 MHz, CDCl3): δ 2.48 (s, 3H), 7.56 (d, J=8.0 Hz, 1H), 7.62 (s, 1H), 7.93 (d, J=8.0 Hz, 1H), 10.28 (s, 1H) ppm. 13C-NMR (75.4 MHz, CDCl3): δ 21.5 (CH3), 113.9 (C), 116.1 (C), 129.6 (CH), 133.9 (CH), 134.4 (CH), 134.6 (C), 145.8 (C), 188.3 (CH) ppm. IR (HATR): 3194, 2222, 1697, 1597, 1573, 1452, 1390, 1309, 1211, 1156, 1116, 1045, 835, 805 cm-1. EI-MS: 145 (M+).
Reference: [1] Patent: US2012/77989, 2012, A1, . Location in patent: Page/Page column 8
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 42, p. 8539 - 8550
  • 14
  • [ 824-54-4 ]
  • [ 544-92-3 ]
  • [ 27613-33-8 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 59, p. 8194 - 8197
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