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[ CAS No. 122-97-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 122-97-4
Chemical Structure| 122-97-4
Structure of 122-97-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122-97-4 ]

CAS No. :122-97-4 MDL No. :MFCD00002950
Formula : C9H12O Boiling Point : -
Linear Structure Formula :- InChI Key :VAJVDSVGBWFCLW-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :31234
Synonyms :

Calculated chemistry of [ 122-97-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.18
TPSA : 20.23 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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.05 mg/ml ; 0.00768 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 1.61 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.135 mg/ml ; 0.000989 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 122-97-4 ]

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 [ 122-97-4 ]

* 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 [ 122-97-4 ]
  • Downstream synthetic route of [ 122-97-4 ]

[ 122-97-4 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 122-97-4 ]
  • [ 254-03-5 ]
  • [ 493-08-3 ]
  • [ 491-37-2 ]
  • [ 19090-04-1 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 25, p. 4914 - 4917
  • 2
  • [ 122-97-4 ]
  • [ 254-04-6 ]
  • [ 254-03-5 ]
  • [ 493-08-3 ]
  • [ 491-37-2 ]
  • [ 19090-04-1 ]
  • [ 100-52-7 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 25, p. 4914 - 4917
  • 3
  • [ 32315-10-9 ]
  • [ 122-97-4 ]
  • [ 121-44-8 ]
  • [ 92322-64-0 ]
  • [ 65935-40-2 ]
  • [ 88-10-8 ]
  • [ 104-52-9 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 14, p. 3676 - 3679
  • 4
  • [ 503-30-0 ]
  • [ 7446-70-0 ]
  • [ 71-43-2 ]
  • [ 122-97-4 ]
  • [ 627-30-5 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 2313
  • 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 ]
  • [ 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
  • 9
  • [ 64-19-7 ]
  • [ 122-97-4 ]
  • [ 3240-34-4 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 5, p. 787 - 793
  • 10
  • [ 104330-36-1 ]
  • [ 107-21-1 ]
  • [ 122-97-4 ]
  • [ 13807-89-1 ]
Reference: [1] Chemistry Letters, 2006, vol. 35, # 7, p. 778 - 779
  • 11
  • [ 122-97-4 ]
  • [ 622-46-8 ]
  • [ 673-31-4 ]
Reference: [1] Synlett, 2010, # 12, p. 1815 - 1818
  • 12
  • [ 122-97-4 ]
  • [ 673-31-4 ]
Reference: [1] European Journal of Organic Chemistry, 2011, # 5, p. 908 - 911
  • 13
  • [ 122-97-4 ]
  • [ 143-33-9 ]
  • [ 673-31-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 6, p. 2403 - 2410
  • 14
  • [ 15115-58-9 ]
  • [ 122-97-4 ]
  • [ 52221-92-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 42, p. 8060 - 8062
  • 15
  • [ 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
  • 16
  • [ 122-97-4 ]
  • [ 5560-59-8 ]
Reference: [1] Patent: CN105461569, 2016, A,
  • 17
  • [ 936-59-4 ]
  • [ 122-97-4 ]
  • [ 100306-34-1 ]
Reference: [1] Catalysis Letters, 2014, vol. 144, # 7, p. 1289 - 1295
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