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[ CAS No. 764-89-6 ] {[proInfo.proName]}

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Chemical Structure| 764-89-6
Chemical Structure| 764-89-6
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Product Details of [ 764-89-6 ]

CAS No. :764-89-6 MDL No. :MFCD00792446
Formula : C8H16O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KDMSVYIHKLZKET-UHFFFAOYSA-N
M.W : 160.21 Pubchem ID :69820
Synonyms :

Calculated chemistry of [ 764-89-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.5
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : -0.11
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.3
Solubility : 79.9 mg/ml ; 0.499 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 36.3 mg/ml ; 0.226 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.5
Solubility : 5.05 mg/ml ; 0.0316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 764-89-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 764-89-6 ]

* 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 [ 764-89-6 ]
  • Downstream synthetic route of [ 764-89-6 ]

[ 764-89-6 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 629-41-4 ]
  • [ 764-89-6 ]
YieldReaction ConditionsOperation in experiment
82% With dihydrogen peroxide; sodium hydroxide In water at 79.84℃; for 8 h; Schlenk technique General procedure: All experiments to test the catalytic activity were performed in a Schlenk tube (50mL vol.) attached to a condenser. The catalytic activity was evaluated for HDO oxidation in basic aqueous media with H2O2 as oxidant to obtain HCA. In a typical reaction procedure, aliphatic diol (0.5mmol) and catalyst (25mg) were weighed and dispersed in deionized water (3.5mL) in a Schenk tube. 30percent H2O2 (0.75mL) and 0.5M NaOH (0.75mL) were added to the above mixture, and then the Schlenk tube was mounted on a preheated oil bath at 353K. The mixture was allowed to react for various time intervals with continuous magnetic stirring (500 rpm). After the reaction, a part of the resultant solution was diluted 20 times with an aqueous H2SO4 (10mM) solution, and the catalyst was filtered off using a 0.20μm filter (Milex®-LG). The obtained filtrate was analyzed by high performance liquid chromatography (HPLC, WATERS 600) using an Aminex HPX-87H column (Bio-Rad Laboratories, Inc.) attached to a refractive index detector. An aqueous 10mM H2SO4 solution (eluent) was run through the column (maintained at 323K) at a flow rate of 0.5mLmin−1. The conversion and yield(s) were determined with a calibration curve method using commercial products.
Reference: [1] Catalysis Today, 2016, vol. 265, p. 231 - 239
  • 2
  • [ 5698-29-3 ]
  • [ 764-89-6 ]
YieldReaction ConditionsOperation in experiment
64% With sodium hydroxide In 1,4-dioxane at 20℃; Inert atmosphere General procedure: Lactone was dissolved in dioxane 2 ml, and 15 ml of a 3M NaOH solution was added. The mixture was stirred at room temperature overnight. The solution was washed with ethyl acetate to remove some organic impurities. The aqueous layer was acidified to pH 3–4 with concentrated HCl 37percent and then extracted with ethyl acetate(2 × 50 mL). The organic layer was washed with saturated NaCl (2 × 50 ml), dried with Na2SO4, and filtered. The organic layer was concentrated in vacuo to yield a yellow oil.
Reference: [1] Journal of the American Chemical Society, 1991, vol. 113, # 20, p. 7697 - 7705
[2] Synthetic Communications, 2014, vol. 44, # 8, p. 1149 - 1154
[3] Journal of the American Chemical Society, 1991, vol. 113, # 20, p. 7697 - 7705
[4] Journal of Organic Chemistry, 1964, vol. 29, p. 3517 - 3520
[5] Journal of Organic Chemistry, 1996, vol. 61, # 14, p. 4560 - 4567
[6] Journal of Organic Chemistry, 2006, vol. 71, # 22, p. 8545 - 8551
[7] Organic and Biomolecular Chemistry, 2009, vol. 7, # 4, p. 725 - 732
[8] Organic Process Research and Development, 2006, vol. 10, # 3, p. 481 - 483
[9] Journal of Agricultural and Food Chemistry, 2016, vol. 64, # 48, p. 9214 - 9223
  • 3
  • [ 17696-11-6 ]
  • [ 764-89-6 ]
Reference: [1] Patent: EP2680005, 2014, A1, . Location in patent: Page/Page column
[2] Patent: US10058612, 2018, B2, . Location in patent: Page/Page column 46
  • 4
  • [ 106873-84-1 ]
  • [ 764-89-6 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4516 - 4520
  • 5
  • [ 502-49-8 ]
  • [ 764-89-6 ]
Reference: [1] Organic Process Research and Development, 2006, vol. 10, # 3, p. 481 - 483
[2] Synthetic Communications, 2014, vol. 44, # 8, p. 1149 - 1154
[3] Journal of Agricultural and Food Chemistry, 2016, vol. 64, # 48, p. 9214 - 9223
  • 6
  • [ 17696-11-6 ]
  • [ 92532-21-3 ]
  • [ 764-89-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 2, p. 254 - 263
  • 7
  • [ 898226-83-0 ]
  • [ 764-89-6 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4516 - 4520
  • 8
  • [ 50592-87-5 ]
  • [ 764-89-6 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4516 - 4520
  • 9
  • [ 505-48-6 ]
  • [ 764-89-6 ]
  • [ 629-41-4 ]
Reference: [1] Catalysis Science and Technology, 2016, vol. 6, # 14, p. 5668 - 5683
  • 10
  • [ 40646-17-1 ]
  • [ 764-89-6 ]
Reference: [1] Journal of Chemical Ecology, 1995, vol. 21, # 7, p. 1017 - 1029
  • 11
  • [ 41624-92-4 ]
  • [ 764-89-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1979, vol. 52, p. 1989 - 1993
  • 12
  • [ 871-66-9 ]
  • [ 764-89-6 ]
Reference: [1] Journal of Chemical Ecology, 1995, vol. 21, # 7, p. 1017 - 1029
  • 13
  • [ 4286-55-9 ]
  • [ 105-53-3 ]
  • [ 764-89-6 ]
Reference: [1] Russian Journal of Bioorganic Chemistry, 2008, vol. 34, # 1, p. 67 - 73
  • 14
  • [ 111-87-5 ]
  • [ 764-89-6 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 26, p. 8348 - 8351
  • 15
  • [ 764-89-6 ]
  • [ 1002-57-9 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 20, p. 4591 - 4595
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