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[ CAS No. 394-35-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 394-35-4
Chemical Structure| 394-35-4
Chemical Structure| 394-35-4
Structure of 394-35-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 394-35-4 ]

CAS No. :394-35-4 MDL No. :MFCD00017913
Formula : C8H7FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QAFJIJWLEBLXHH-UHFFFAOYSA-N
M.W : 154.14 Pubchem ID :67854
Synonyms :

Calculated chemistry of [ 394-35-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.68
TPSA : 26.3 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) : 1.92
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 0.942 mg/ml ; 0.00611 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 1.57 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.282 mg/ml ; 0.00183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 394-35-4 ]

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 [ 394-35-4 ]

* 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 [ 394-35-4 ]
  • Downstream synthetic route of [ 394-35-4 ]

[ 394-35-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 394-35-4 ]
  • [ 25373-56-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 2, p. 596 - 604
  • 2
  • [ 394-35-4 ]
  • [ 446-24-2 ]
YieldReaction ConditionsOperation in experiment
95% With hydrazine hydrate In ethanolHeating; Reflux Example 2. Synthesis of 2-Fluorobenzohydrazide (13).Scheme 5. Preparation of Intermediate 13.27 13[109] 2-Fluorobenzohydrazide (13): Methyl 2-fluorobenzoate (27) (25 g, 160 mmol) was dissolved in ethanol (200 mL) and hydrazine monohydrate (11.8 mL, 240 mmol) was added. The mixture was heated to reflux for 4 hr then allowed to cool to room temperature overnight. The reaction was incomplete. After heating for a further 2 hr, starting material still remained. Additional hydrazine monohydrate (4 mL) was added. After heating for 2-3 hr the reaction was nearly complete. The mixture was cooled and concentrated under reduced pressure. Water (50 mL) was added to the residue and the aqueous layer was saturated with solid NaCl. The product was extracted with EtOAc (3 x 100 mL). The combined organic solution was dried over Na2SO4, filtered, and concentrated under reduced pressure. The residue was triturated with heptane (100 mL), filtered, and dried to provide 23.8 g (95percent) of 13 as a pinkish solid.
82% With hydrazine hydrate In methanol for 5 h; Reflux General procedure: To a solution of an appropriate methyl esters17(a–j) (1.0 mmol) in 50 mL of methanol was added 99 percenthydrazine hydrate (4.0 mmol) and the mixture was refluxedfor 5 h up to reaction completed (TLC). After completionof reaction, it was allowed to cool and the obtained solidwas washed with methanol. The crude products wererecrystallized from ethanol.
Reference: [1] Patent: WO2011/5520, 2011, A1, . Location in patent: Page/Page column 31
[2] Medicinal Chemistry Research, 2016, vol. 25, # 4, p. 627 - 643
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 13, p. 3686 - 3692
[4] Chemistry - An Asian Journal, 2010, vol. 5, # 3, p. 543 - 549
[5] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2010, vol. 65, # 2, p. 178 - 184
[6] Monatshefte fur Chemie, 2010, vol. 141, # 4, p. 479 - 484
[7] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 11, p. 3615 - 3621
[8] Medicinal Chemistry, 2012, vol. 8, # 6, p. 1190 - 1197,8
[9] Medicinal Chemistry, 2012, vol. 8, # 6, p. 1190 - 1197
[10] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2015, vol. 70, # 8, p. 609 - 616
[11] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2013, vol. 115, p. 683 - 689
[12] Chemical Biology and Drug Design, 2013, vol. 82, # 5, p. 546 - 556
[13] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 1, p. 192 - 194
[14] Journal of Molecular Structure, 2016, vol. 1117, p. 8 - 16
[15] Journal of the Chemical Society of Pakistan, 2016, vol. 38, # 5, p. 864 - 881
[16] Bulletin of the Chemical Society of Ethiopia, 2017, vol. 31, # 3, p. 481 - 489
[17] Journal of Chemistry, 2017, vol. 2017,
[18] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1971 - 1985
[19] European Journal of Medicinal Chemistry, 2018, vol. 159, p. 324 - 338
  • 3
  • [ 394-35-4 ]
  • [ 465514-33-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 2, p. 596 - 604
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