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[ CAS No. 28177-50-6 ] {[proInfo.proName]}

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Chemical Structure| 28177-50-6
Chemical Structure| 28177-50-6
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Product Details of [ 28177-50-6 ]

CAS No. :28177-50-6 MDL No. :MFCD07782067
Formula : C6H4FIO Boiling Point : -
Linear Structure Formula :- InChI Key :ZFARONFWYBCKDO-UHFFFAOYSA-N
M.W : 238.00 Pubchem ID :22237496
Synonyms :

Calculated chemistry of [ 28177-50-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.14
TPSA : 20.23 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.128 mg/ml ; 0.000536 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.984 mg/ml ; 0.00414 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.208 mg/ml ; 0.000875 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 28177-50-6 ]

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 [ 28177-50-6 ]

* 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 [ 28177-50-6 ]
  • Downstream synthetic route of [ 28177-50-6 ]

[ 28177-50-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 28177-50-6 ]
  • [ 363-52-0 ]
YieldReaction ConditionsOperation in experiment
78%
Stage #1: for 8 h; Heating / reflux
Stage #2: at 20℃;
1) Synthesis of 3-fluorocatechol [H]: To a 500 ml flask were added 119 g (0.5 mol) of 2-fluoro-6-iodophenol and 200 ml of a 30percent aqueous potassium hydroxide solution and they were reacted under vigorous stirring under a reflux temperature for 8 hours. After the termination of the reaction, the mixture was cooled to ordinary temperature and neutralized with hydrochloric acid to adjust pH between 2 and 3. After filtration, the filtrate was washed with water to obtain 49.9 g of a product [H]. The process yield was 78percent.
78%
Stage #1: With potassium hydroxide In water for 8 h; Reflux
Example 5; Synthesis of 1,2-diethoxy-3-fluorobenzene [G1]; 2-Fluoro-6-iodophenol as a product of Example 2 was hydrolyzed and then subjected to an etherification reaction to obtain 1,2-diethoxy-3-fluorobenzene [G1].1) Synthesis of 3-fluorocatechol [H]:; To a 500 ml flask were added 119 g (0.5 mol) of 2-fluoro-6-iodophenol and 200 ml of a 30percent aqueous potassium hydroxide solution and they were reacted under vigorous stirring under a reflux temperature for 8 hours. After the termination of the reaction, the mixture was cooled to ordinary temperature and neutralized with hydrochloric acid to adjust pH between 2 and 3. After filtration, the filtrate was washed with water to obtain 49.9 g of a product [H]. The process yield was 78percent.
Reference: [1] Patent: EP2055692, 2009, A1, . Location in patent: Page/Page column 9
[2] Patent: US2009/227817, 2009, A1, . Location in patent: Page/Page column 6
  • 2
  • [ 899427-21-5 ]
  • [ 28177-50-6 ]
Reference: [1] Synthesis, 2006, # 10, p. 1578 - 1589
  • 3
  • [ 367-12-4 ]
  • [ 28177-50-6 ]
Reference: [1] Canadian Journal of Chemistry, 1965, vol. 43, p. 650 - 658
[2] Synthesis, 2006, # 10, p. 1578 - 1589
  • 4
  • [ 199585-08-5 ]
  • [ 28177-50-6 ]
Reference: [1] Synthesis, 2006, # 10, p. 1578 - 1589
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