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[ CAS No. 104-53-0 ]

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Chemical Structure| 104-53-0
Chemical Structure| 104-53-0
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Product Details of [ 104-53-0 ]

CAS No. :104-53-0 MDL No. :MFCD00007021
Formula : C9H10O Boiling Point : -
Linear Structure Formula :- InChI Key :YGCZTXZTJXYWCO-UHFFFAOYSA-N
M.W :134.18 g/mol Pubchem ID :7707
Synonyms :

Calculated chemistry of [ 104-53-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.22
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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.46 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 7.4 mg/ml ; 0.0551 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.101 mg/ml ; 0.000755 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 104-53-0 ]

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

Application In Synthesis of [ 104-53-0 ]

* 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 [ 104-53-0 ]
  • Downstream synthetic route of [ 104-53-0 ]

[ 104-53-0 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 104-53-0 ]
  • [ 587-63-3 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 6, p. 1311 - 1314
  • 2
  • [ 104-53-0 ]
  • [ 90857-62-8 ]
  • [ 587-63-3 ]
Reference: [1] Chemistry - A European Journal, 2004, vol. 10, # 23, p. 5964 - 5970
  • 3
  • [ 104-53-0 ]
  • [ 587-63-3 ]
Reference: [1] Russian Journal of Organic Chemistry, 2013, vol. 49, # 5, p. 712 - 716[2] Zh. Org. Khim., 2013, vol. 49, # 5, p. 729 - 733,5
  • 4
  • [ 104-53-0 ]
  • [ 645-45-4 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 15, p. 3666 - 3669
[2] New Journal of Chemistry, 2017, vol. 41, # 3, p. 931 - 939
[3] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536
  • 5
  • [ 122-97-4 ]
  • [ 104-53-0 ]
  • [ 1124-14-7 ]
  • [ 60045-27-4 ]
  • [ 83-33-0 ]
  • [ 501-52-0 ]
YieldReaction ConditionsOperation in experiment
43 %Chromat. With sodium bromate; sulfuric acid; sodium bromide In water at 20℃; for 24 h; General procedure: A total of 1.0 g of 1-octanol (7.69 mmol) was taken in a 50-mL round-bottomed flask, to it NaBr 0.523 g (0.66 eq.), NaBrO 3 0.383 g (0.33 eq.), and 10 mL of H 2 O [comprises the bromide and bromate in 2:1 molar ratio] were added[6f]. The reaction mixture was stirred vigorously to dissolve the contents completely. To the above reaction mixture, the aqueous H 2 SO 4 solution (0.5 eq.) was added slowly under stirring over a period of 2.5 h at room temperature (prepared by adding 0.21 mL of 98percent H 2 SO 4 to 1 mL of water). The reaction mixture was allowed to stir for up to 24 h. After the completion of reaction, the product was extracted with CH 2 Cl 2 (3 15 mL), the organic layer was dried with Na 2 SO 4 and removal of the solvent obtained octyloctanoate in 98percent yield (0.953 g) as colorless liquid. The product was confirmed by GC–MS as well as by NMR.
Reference: [1] Synthetic Communications, 2018, vol. 48, # 13, p. 1663 - 1670
  • 6
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-65-4 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] Journal of Chemistry, 2018, vol. 2018,
  • 7
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] Journal of Chemistry, 2018, vol. 2018,
  • 8
  • [ 104-55-2 ]
  • [ 67-63-0 ]
  • [ 104-53-0 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253
  • 9
  • [ 104-55-2 ]
  • [ 67-63-0 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253
  • 10
  • [ 104-53-0 ]
  • [ 928-49-4 ]
  • [ 29898-25-7 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 21, p. 6372 - 6373
  • 11
  • [ 104-53-0 ]
  • [ 558-37-2 ]
  • [ 928-49-4 ]
  • [ 29898-25-7 ]
  • [ 5054-71-7 ]
Reference: [1] Synlett, 2009, # 18, p. 2939 - 2942
  • 12
  • [ 64-17-5 ]
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-54-1 ]
  • [ 7148-78-9 ]
Reference: [1] Dalton Transactions, 2008, # 19, p. 2542 - 2548
  • 13
  • [ 64-17-5 ]
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 1476-07-9 ]
  • [ 7148-78-9 ]
Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 9, p. 1311 - 1319
  • 14
  • [ 211675-73-9 ]
  • [ 104-53-0 ]
  • [ 701-34-8 ]
  • [ 213264-51-8 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 35, p. 7481 - 7486
  • 15
  • [ 104-53-0 ]
  • [ 1227382-48-0 ]
  • [ 127180-75-0 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 3, p. 1251 - 1255
[2] Journal of Organic Chemistry, 2016, vol. 81, # 3, p. 1251 - 1255
  • 16
  • [ 104-53-0 ]
  • [ 127180-75-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 36, p. 11683 - 11687[2] Angew. Chem., 2018, vol. 130, # 36, p. 11857 - 11861,5
  • 17
  • [ 104-53-0 ]
  • [ 141403-49-8 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 39, p. 9758 - 9763
  • 18
  • [ 104-53-0 ]
  • [ 203854-62-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13829 - 13832[2] Angew. Chem., 2018, vol. 130, # 42, p. 14025 - 14028,4
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