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[ CAS No. 3710-42-7 ] {[proInfo.proName]}

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Chemical Structure| 3710-42-7
Chemical Structure| 3710-42-7
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Product Details of [ 3710-42-7 ]

CAS No. :3710-42-7 MDL No. :MFCD03095417
Formula : C7H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :PNAJBOZYCFSQDJ-UHFFFAOYSA-N
M.W : 146.18 Pubchem ID :138016
Synonyms :

Calculated chemistry of [ 3710-42-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.7
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) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : -0.49
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.04
Solubility : 133.0 mg/ml ; 0.909 mol/l
Class : Very soluble
Log S (Ali) : -0.25
Solubility : 82.0 mg/ml ; 0.561 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.09
Solubility : 12.0 mg/ml ; 0.082 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 3710-42-7 ]

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 [ 3710-42-7 ]

* 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 [ 3710-42-7 ]
  • Downstream synthetic route of [ 3710-42-7 ]

[ 3710-42-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 13175-44-5 ]
  • [ 3710-42-7 ]
YieldReaction ConditionsOperation in experiment
98%
Stage #1: With ozone In water; acetonitrile at 0℃; Inert atmosphere
Stage #2: With sodium chlorite In water; acetonitrile at 15 - 20℃; Inert atmosphere
Stage #3: With sodium hydrogen sulfate In water; acetonitrile at 35℃; for 0.166667 h; Inert atmosphere
General procedure: To a vial was added a solution of 4-phenyl-1-butene (1 mL, 0.88g, 6.66 mmol, 1 equiv) dissolved in MeCN (15.8 mL, 18 mL/g)and H2O (1.8 mL, 2 mL/g). The solution was cooled to 0 °C andsparged with ozone at a rate of 12 h at r.t. under 1 atm of nitrogen. A solution ofNaHSO3 was made by dissolving Na2S2O5 (2.77 g, 14.58 mmol,2.19 equiv) in H2O (14 mL). This solution was slowly added tothe reaction maintaining a internal temperature <35 °C and themixture stirred for 10 min. EtOAc (10 mL) was added to themixture, and the layers were separated. The aqueous layer wasextracted with EtOAc, the organic layers combined, dried overMgSO4, filtered, and concentrated to provide a colorless oil(0.95 g, 95percent yield).
Reference: [1] Synlett, 2016, vol. 27, # 2, p. 245 - 248
  • 2
  • [ 629-30-1 ]
  • [ 3710-42-7 ]
YieldReaction ConditionsOperation in experiment
76% 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
  • 3
  • [ 539-87-7 ]
  • [ 3710-42-7 ]
YieldReaction ConditionsOperation in experiment
42% 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] Synthetic Communications, 2014, vol. 44, # 8, p. 1149 - 1154
[2] Journal of the American Chemical Society, 1991, vol. 113, # 20, p. 7697 - 7705
[3] Journal of the American Chemical Society, 1991, vol. 113, # 20, p. 7697 - 7705
[4] Journal of Organic Chemistry, 1996, vol. 61, # 14, p. 4560 - 4567
[5] Organic Process Research and Development, 2006, vol. 10, # 3, p. 481 - 483
[6] Journal of Agricultural and Food Chemistry, 2016, vol. 64, # 48, p. 9214 - 9223
  • 4
  • [ 4286-55-9 ]
  • [ 124-38-9 ]
  • [ 3710-42-7 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11212 - 11215
  • 5
  • [ 502-42-1 ]
  • [ 3710-42-7 ]
Reference: [1] Rikagaku Kenkyusho Iho, 1943, vol. 22, p. 840[2] Chem.Abstr., 1949, p. 2176
[3] Acta Chimica Hungarica, 1988, vol. 125, # 6, p. 797 - 820
[4] Organic Process Research and Development, 2006, vol. 10, # 3, p. 481 - 483
[5] Synthetic Communications, 2014, vol. 44, # 8, p. 1149 - 1154
[6] Journal of Agricultural and Food Chemistry, 2016, vol. 64, # 48, p. 9214 - 9223
  • 6
  • [ 14565-11-8 ]
  • [ 3710-42-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 19, p. 3331 - 3335
  • 7
  • [ 6949-98-0 ]
  • [ 3710-42-7 ]
Reference: [1] Chemische Berichte, 1927, vol. 60, p. 609
  • 8
  • [ 821-57-8 ]
  • [ 3710-42-7 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1984, vol. 33, # 12, p. 2574 - 2575[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1984, # 12, p. 2809 - 2810
  • 9
  • [ 30515-28-7 ]
  • [ 7732-18-5 ]
  • [ 3710-42-7 ]
  • [ 10035-10-6 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 4364
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