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[ CAS No. 391-12-8 ] {[proInfo.proName]}

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Chemical Structure| 391-12-8
Chemical Structure| 391-12-8
Structure of 391-12-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 391-12-8 ]

CAS No. :391-12-8 MDL No. :MFCD01248408
Formula : C9H4F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MXLDJTXXAYVWDF-UHFFFAOYSA-N
M.W : 215.13 Pubchem ID :604575
Synonyms :

Calculated chemistry of [ 391-12-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.16
TPSA : 46.17 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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.833 mg/ml ; 0.00387 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.42 mg/ml ; 0.00659 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0459 mg/ml ; 0.000213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 391-12-8 ]

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 [ 391-12-8 ]

* 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 [ 391-12-8 ]
  • Downstream synthetic route of [ 391-12-8 ]

[ 391-12-8 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 444-93-9 ]
  • [ 391-12-8 ]
YieldReaction ConditionsOperation in experiment
78% at 60 - 80℃; General procedure: Concentrated sulfuric acid (95 mL) was heated in a flask at 60 C. Intermediates 2 (12 g, 52mmol) were slowly added in portions to maintain the temperature below 70 C. The temperature was then increased to 80 C. After 3 h, the solution was cooled to room temperature, and then poured into crushed ice with vigorous stirring. The precipitate was collected by filtration and dried under vacuum to provide the product 3.
Reference: [1] Chinese Chemical Letters, 2017, vol. 28, # 6, p. 1248 - 1251
[2] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 1, p. 22 - 26
[3] Journal of Medicinal Chemistry, 2010, vol. 53, # 16, p. 6003 - 6017
  • 2
  • [ 13061-96-6 ]
  • [ 1067187-88-5 ]
  • [ 1067187-89-6 ]
  • [ 391-12-8 ]
Reference: [1] Patent: US2008/255192, 2008, A1, . Location in patent: Page/Page column 24
  • 3
  • [ 88-17-5 ]
  • [ 391-12-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 1, p. 21 - 39
[2] Journal of Medicinal Chemistry, 2007, vol. 50, # 1, p. 40 - 64
[3] Journal of the American Chemical Society, 1951, vol. 73, p. 3579
[4] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 1, p. 22 - 26
[5] Chinese Chemical Letters, 2017, vol. 28, # 6, p. 1248 - 1251
  • 4
  • [ 444-93-9 ]
  • [ 391-12-8 ]
Reference: [1] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1958, vol. 148, p. 481,488
[2] Journal of the American Chemical Society, 1951, vol. 73, p. 3579
[3] European Journal of Medicinal Chemistry, 1994, vol. 29, # 10, p. 743 - 751
  • 5
  • [ 391-12-8 ]
  • [ 39226-97-6 ]
Reference: [1] Journal of medicinal chemistry, 1973, vol. 16, # 2, p. 101 - 106
  • 6
  • [ 391-12-8 ]
  • [ 313-12-2 ]
Reference: [1] Chinese Chemical Letters, 2017, vol. 28, # 6, p. 1248 - 1251
[2] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1958, vol. 148, p. 481,488
[3] Journal of Organic Chemistry, 1957, vol. 22, p. 29,32
[4] Journal of medicinal chemistry, 1973, vol. 16, # 2, p. 101 - 106
[5] European Journal of Medicinal Chemistry, 1994, vol. 29, # 10, p. 743 - 751
[6] Patent: US4440941, 1984, A,
  • 7
  • [ 67-56-1 ]
  • [ 391-12-8 ]
  • [ 313-12-2 ]
  • [ 64321-95-5 ]
Reference: [1] Angewandte Chemie, 1981, vol. 93, # 10, p. 914 - 915
  • 8
  • [ 391-12-8 ]
  • [ 64321-95-5 ]
Reference: [1] Patent: US4310677, 1982, A,
  • 9
  • [ 67-56-1 ]
  • [ 391-12-8 ]
  • [ 313-12-2 ]
  • [ 64321-95-5 ]
Reference: [1] Angewandte Chemie, 1981, vol. 93, # 10, p. 914 - 915
  • 10
  • [ 391-12-8 ]
  • [ 39226-96-5 ]
Reference: [1] Journal of medicinal chemistry, 1973, vol. 16, # 2, p. 101 - 106
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