Home Cart 0 Sign in  
X

[ CAS No. 94-71-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 94-71-3
Chemical Structure| 94-71-3
Chemical Structure| 94-71-3
Structure of 94-71-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 94-71-3 ]

Related Doc. of [ 94-71-3 ]

Alternatived Products of [ 94-71-3 ]

Product Details of [ 94-71-3 ]

CAS No. :94-71-3 MDL No. :MFCD00002187
Formula : C8H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MOEFFSWKSMRFRQ-UHFFFAOYSA-N
M.W : 138.16 Pubchem ID :66755
Synonyms :
Guaethol;Guethol;NSC 180

Calculated chemistry of [ 94-71-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.76
TPSA : 29.46 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.18 mg/ml ; 0.00857 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 1.69 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.654 mg/ml ; 0.00473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 94-71-3 ]

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 [ 94-71-3 ]

* 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 [ 94-71-3 ]
  • Downstream synthetic route of [ 94-71-3 ]

[ 94-71-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 94-71-3 ]
  • [ 30727-14-1 ]
Reference: [1] Patent: US4585785, 1986, A,
  • 2
  • [ 94-71-3 ]
  • [ 18507-89-6 ]
Reference: [1] Patent: CN105254560, 2016, A,
[2] Patent: CN107382855, 2017, A,
  • 3
  • [ 94-71-3 ]
  • [ 6781-17-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 20, p. 7851 - 7861
[2] Patent: WO2009/128088, 2009, A2,
  • 4
  • [ 94-71-3 ]
  • [ 75-03-6 ]
  • [ 2050-46-6 ]
Reference: [1] Monatshefte fuer Chemie, 1900, vol. 21, p. 1009
[2] Patent: US6352989, 2002, B1, . Location in patent: Page column 26
  • 5
  • [ 94-71-3 ]
  • [ 39052-12-5 ]
Reference: [1] Journal of the American Chemical Society, 1919, vol. 41, p. 1457
  • 6
  • [ 94-71-3 ]
  • [ 107-07-3 ]
  • [ 3250-73-5 ]
YieldReaction ConditionsOperation in experiment
77% With sodium hydroxide In water at 25℃; for 48 h; To a solution of 2-ethoxyphenol 19A (13.82 g, 100.1 mmol) in aqueous NaOH (1.0 N, 300 mL) was added chloroethanol (33.12 mL, 500.1 mmol). After being stirred at 25 °C for 48 h, the reaction mixture was extracted with ethyl acetate (3 x 100 mL). The organic layer was dried over MgSO4(s), filtered, and concentrated under reduced pressure to obtain (ether)benzoxy alcohol 20A (14.02 g, 76.94 mmol) as yellow liquid in 77 percent yield: 1H NMR (CDCl3, 400 MHz) δ 1.44 (t, J = 7.2 Hz, 3 H, OCH2CH3), 3.85 (t, J = 7.2 Hz, 2 H, CH2OH), 4.05-4.12 (m, 4 H, OCH2CH3 + OCH2CH2OH), 6.88-6.97 (m, 4 H, ArH); IR (neat) 3547 (br), 3066 (m), 2977 (s), 2931 (s), 2877 (s), 1739 (m), 1649 (m), 1593 (s), 1503 (s), 1455 (s), 1393 (m), 1324 (m), 1253 (s), 1219 (s), 1123 (s), 1041 (s), 922 (s) cm-1
77% With sodium hydroxide In water at 25℃; for 48 h; EXAMPLE 8
To a solution of 2-ethoxyphenol 19A (13.82 g, 100.1 mmol) in aqueous NaOH (1.0 N, 300 mL) was added chloroethanol (33.12 mL, 500.1 mmol).
After being stirred at 25° C. for 48 h, the reaction mixture was extracted with ethyl acetate (3*100 mL).
The organic layer was dried over MgSO4 (s), filtered, and concentrated under reduced pressure to obtain (ether)benzoxy alcohol 20A (14.02 g, 76.94 mmol) as yellow liquid in 77percent yield: 1H NMR (CDCl3, 400 MHz) δ 1.44 (t, J=7.2 Hz, 3 H, OCH2CH3), 3.85 (t, J=7.2 Hz, 2 H, CH2OH), 4.05-4.12 (m, 4 H, OCH2CH3+OCH2CH2OH), 6.88-6.97 (m, 4 H, ArH); IR (neat) 3547 (br), 3066 (m), 2977 (s), 2931 (s), 2877 (s), 1739 (m), 1649 (m), 1593 (s), 1503 (s), 1455 (s), 1393 (m), 1324 (m), 1253 (s), 1219 (s), 1123 (s), 1041 (s), 922 (s) cm-1
Reference: [1] Patent: EP1734036, 2006, A1, . Location in patent: Page/Page column 5; 10-11
[2] Patent: US2007/15939, 2007, A1, . Location in patent: Page/Page column 3; 6
[3] Zhurnal Obshchei Khimii, 1954, vol. 24, p. 2014,2022; engl. Ausg. S. 1979, 1986
  • 7
  • [ 96-49-1 ]
  • [ 94-71-3 ]
  • [ 3250-73-5 ]
YieldReaction ConditionsOperation in experiment
100% With potassium carbonate In toluene at 115℃; for 24 h; 2-ethoxyphenols (55.0g, 0.398mol), ethylenecarbonates (70.1g, 0.796mol), andpotassium carbonates (12.1g, 0.088mol) were put into the toluene (550ml) and itmixed reflux in 24 hours 115. After the ethyl acetate (275ml) and saltywater (550ml) were added to the reactant and the organic layer was extractedand the anhydrous sodium sulfate was added to the organic layer and it dried itfiltered and it was the filtrate concentrated under reduced pressure and 2 -(2- ethoxyphenoxy) ethanol was obtained (72.5g, and the yield 100percent).
Reference: [1] Patent: KR101525493, 2015, B1, . Location in patent: Paragraph 0072; 0106-0107
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 94-71-3 ]

Aryls

Chemical Structure| 2417-10-9

[ 2417-10-9 ]

2-Phenoxyphenol

Similarity: 0.96

Chemical Structure| 104-38-1

[ 104-38-1 ]

1,4-Bis(2-hydroxyethoxy)benzene

Similarity: 0.96

Chemical Structure| 104-66-5

[ 104-66-5 ]

1,2-Diphenoxyethane

Similarity: 0.96

Chemical Structure| 91-16-7

[ 91-16-7 ]

1,2-Dimethoxybenzene

Similarity: 0.93

Chemical Structure| 135-77-3

[ 135-77-3 ]

1,2,4-Trimethoxybenzene

Similarity: 0.89

Ethers

Chemical Structure| 2417-10-9

[ 2417-10-9 ]

2-Phenoxyphenol

Similarity: 0.96

Chemical Structure| 104-38-1

[ 104-38-1 ]

1,4-Bis(2-hydroxyethoxy)benzene

Similarity: 0.96

Chemical Structure| 104-66-5

[ 104-66-5 ]

1,2-Diphenoxyethane

Similarity: 0.96

Chemical Structure| 91-16-7

[ 91-16-7 ]

1,2-Dimethoxybenzene

Similarity: 0.93

Chemical Structure| 135-77-3

[ 135-77-3 ]

1,2,4-Trimethoxybenzene

Similarity: 0.89