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[ CAS No. 10401-11-3 ] {[proInfo.proName]}

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Chemical Structure| 10401-11-3
Chemical Structure| 10401-11-3
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Product Details of [ 10401-11-3 ]

CAS No. :10401-11-3 MDL No. :MFCD00078347
Formula : C8H6O Boiling Point : -
Linear Structure Formula :- InChI Key :AODMJIOEGCBUQL-UHFFFAOYSA-N
M.W : 118.13 Pubchem ID :139144
Synonyms :

Calculated chemistry of [ 10401-11-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.4
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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 2.05
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 0.704 mg/ml ; 0.00596 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 1.54 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.85
Solubility : 1.66 mg/ml ; 0.014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 10401-11-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10401-11-3 ]

* 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 [ 10401-11-3 ]
  • Downstream synthetic route of [ 10401-11-3 ]

[ 10401-11-3 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 10401-11-3 ]
  • [ 64-19-7 ]
  • [ 121-71-1 ]
  • [ 2454-35-5 ]
YieldReaction ConditionsOperation in experiment
71% at 95℃; for 24 h; Schlenk technique General procedure: Ferric sulfate hydrate (I, 8 molpercent), glacial acetic acid (5 mL) and the alkyne (1 - 2 mmol) were introducedinto a 50 mL Schlenk tube, equipped with an air condenser, and the mixture kept under stirring at 95 °C or120 °C, until consumption of the substrate or no further conversion, as evidenced by TLC or GC. Uponcooling, the supernatant solution was poored into water and the residue washed twice with diethyl ether.After extraction with diethyl ether ( 2), the combined organic layers were washed with a saturated aqueoussolution of sodium bicarbonate and then water until neutrality. Alternatively, the crude from the reactions ofsubstrates featuring hydroxyl or carbonyl groups, as for 12, 15, 20 and 22, was obtained by removing aceticacid under vacuum, in order to reduce loss of material during biphasic extraction. The products were purified
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 9, p. 1608 - 1612
  • 2
  • [ 10401-11-3 ]
  • [ 121-71-1 ]
Reference: [1] Synlett, 2004, # 4, p. 631 - 634
[2] European Journal of Organic Chemistry, 2018, vol. 2018, # 29, p. 3974 - 3981
[3] Organic Letters, 2016, vol. 18, # 9, p. 2184 - 2187
[4] Tetrahedron Letters, 2013, vol. 54, # 33, p. 4414 - 4417
  • 3
  • [ 388061-72-1 ]
  • [ 10401-11-3 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With potassium hydroxide In tetrahydrofuran; methanol; water for 2 h;
Stage #2: With hydrogenchloride In tetrahydrofuran; methanol; water
This compound was diluted with THF (6 mL) and MeOH (6 mL), and 10percent aqueous KOH (6 mL) was added.
After stirring for 2 hr, the reaction mixture was neutralized by 1 N HCl and evaporated, extracted with CH2Cl2, and dried (Na2SO4).
Column chromatography (n-hexane/acetone 5:1) yielded 3-ethynylphenol (162.8 mg, 70percent) as a yellow oil.
Reference: [1] Patent: US2009/68242, 2009, A1, . Location in patent: Page/Page column 7
[2] Organic Letters, 2014, vol. 16, # 24, p. 6302 - 6305
  • 4
  • [ 591-20-8 ]
  • [ 10401-11-3 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 24, p. 6302 - 6305
[2] Patent: WO2016/96709, 2016, A1,
  • 5
  • [ 626-02-8 ]
  • [ 10401-11-3 ]
Reference: [1] Journal of Chemical Research, 2006, # 3, p. 203 - 204
  • 6
  • [ 138769-95-6 ]
  • [ 10401-11-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 22, p. 1630 - 1632
  • 7
  • [ 10401-10-2 ]
  • [ 10401-11-3 ]
Reference: [1] Chemische Berichte, 1966, vol. 99, p. 2822 - 2827
  • 8
  • [ 108-86-1 ]
  • [ 10401-11-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 22, p. 1630 - 1632
  • 9
  • [ 591-50-4 ]
  • [ 10401-11-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 22, p. 1630 - 1632
  • 10
  • [ 67451-62-1 ]
  • [ 10401-11-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 22, p. 1630 - 1632
  • 11
  • [ 138769-92-3 ]
  • [ 10401-11-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 22, p. 1630 - 1632
  • 12
  • [ 33696-06-9 ]
  • [ 10401-11-3 ]
Reference: [1] Chemische Berichte, 1966, vol. 99, p. 2822 - 2827
  • 13
  • [ 100-83-4 ]
  • [ 10401-11-3 ]
Reference: [1] Australian Journal of Chemistry, 2015, vol. 68, # 8, p. 1233 - 1236
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