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[ CAS No. 369-33-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 369-33-5
Chemical Structure| 369-33-5
Chemical Structure| 369-33-5
Structure of 369-33-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 369-33-5 ]

CAS No. :369-33-5 MDL No. :MFCD00009891
Formula : C8H6F2O Boiling Point : -
Linear Structure Formula :- InChI Key :VWJSSJFLXRMYNV-UHFFFAOYSA-N
M.W : 156.13 Pubchem ID :123052
Synonyms :

Calculated chemistry of [ 369-33-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.55
TPSA : 17.07 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.531 mg/ml ; 0.0034 mol/l
Class : Soluble
Log S (Ali) : -2.09
Solubility : 1.27 mg/ml ; 0.00815 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.0825 mg/ml ; 0.000528 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 369-33-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P210-P264-P280-P370+P378-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P403+P235 UN#:N/A
Hazard Statements:H315-H319-H227 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 369-33-5 ]

* 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 [ 369-33-5 ]
  • Downstream synthetic route of [ 369-33-5 ]

[ 369-33-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 369-33-5 ]
  • [ 455-86-7 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 1425,1429
[2] Journal of Physical Chemistry A, 2000, vol. 104, # 2, p. 352 - 361
  • 2
  • [ 369-33-5 ]
  • [ 68-12-2 ]
  • [ 23384-72-7 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 1, p. 66 - 69
  • 3
  • [ 367-11-3 ]
  • [ 75-36-5 ]
  • [ 369-33-5 ]
YieldReaction ConditionsOperation in experiment
51 g at 30℃; for 6 h; Anhydrous aluminum trichloride (117 g) was added to a mixed solution of 1,2-difluorobenzene (50 g) and acetyl chloride (86 g) at room temperature,The resulting slurry was heated to 30 ° C and stirred.The reaction was stirred for 6 hours.The resulting red reaction was then cooled to 20 ° C, poured into 800 g of ice-water mixture and stirred for 30 minutes.The organic phase is separated. The aqueous phase was extracted with dichloromethane (3 × 500 ml).The combined organic phases were washed with water (2 x 500 ml), saturated sodium bicarbonate solution (2 x 500 ml), 15percent brine (2 x 500 ml) and dried over anhydrous sodium sulfate. The organic phase was concentrated to remove the solvent, then distilled under reduced pressure to collect the distillateMin (95oC / 13mmHg) to give the title compound (51g)
Reference: [1] Journal of Fluorine Chemistry, 1980, vol. 15, p. 245 - 252
[2] Journal of the Indian Chemical Society, 1982, vol. 59, # 2, p. 293 - 294
[3] Heterocycles, 1981, vol. 16, # 9, p. 1545 - 1553
[4] Journal of Medicinal Chemistry, 1979, vol. 22, # 11, p. 1385 - 1389
[5] Heterocycles, 1981, vol. 16, # 1, p. 71 - 76
[6] Journal of Physical Chemistry A, 2000, vol. 104, # 2, p. 352 - 361
[7] Patent: CN103965059, 2017, B, . Location in patent: Paragraph 0043-0045
  • 4
  • [ 143874-13-9 ]
  • [ 369-33-5 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 74, p. 69822 - 69827
  • 5
  • [ 367-11-3 ]
  • [ 108-24-7 ]
  • [ 369-33-5 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 1425,1429
  • 6
  • [ 676-58-4 ]
  • [ 188345-25-7 ]
  • [ 369-33-5 ]
Reference: [1] Synlett, 1999, # 7, p. 1091 - 1093
  • 7
  • [ 369-33-5 ]
  • [ 79784-34-2 ]
Reference: [1] Heterocycles, 1981, vol. 16, # 9, p. 1545 - 1553
[2] Il Farmaco; edizione scientifica, 1963, vol. 18, p. 871 - 876
  • 8
  • [ 369-33-5 ]
  • [ 143-33-9 ]
  • [ 71682-97-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1979, vol. 22, # 11, p. 1385 - 1389
  • 9
  • [ 369-33-5 ]
  • [ 369-25-5 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 1425,1429
  • 10
  • [ 369-33-5 ]
  • [ 73792-22-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 34, p. 6191 - 6194
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