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[ CAS No. 364-74-9 ] {[proInfo.proName]}

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Chemical Structure| 364-74-9
Chemical Structure| 364-74-9
Structure of 364-74-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 364-74-9 ]

CAS No. :364-74-9 MDL No. :MFCD00007054
Formula : C6H3F2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XNJAYQHWXYJBBD-UHFFFAOYSA-N
M.W : 159.09 Pubchem ID :67767
Synonyms :

Calculated chemistry of [ 364-74-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.18
TPSA : 45.82 ?2

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) : 1.46
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.734 mg/ml ; 0.00462 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.573 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.753 mg/ml ; 0.00473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 364-74-9 ]

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 [ 364-74-9 ]

* 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.

  • Downstream synthetic route of [ 364-74-9 ]

[ 364-74-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 21230-43-3 ]
  • [ 364-74-9 ]
  • [ 79291-38-6 ]
  • 2
  • [ 364-74-9 ]
  • [ 112734-22-2 ]
  • [ 144727-99-1 ]
  • 4
  • [ 4138-26-5 ]
  • [ 364-74-9 ]
  • [ 648917-77-5 ]
  • 5
  • [ 7583-53-1 ]
  • [ 364-74-9 ]
  • [ 457099-05-7 ]
YieldReaction ConditionsOperation in experiment
1-[5-Fluoro-2-(1-methyl-piperidin-3-ylmethoxy)-phenyl]-3-(5-methyl-pyrazin-2-yl)-urea Steps 1-2: According to procedure for compound 300, using 1,4-difluoro-2-nitrobenzene and 1-methyl-3-hydroxymethyl piperidine.
  • 6
  • [ 364-74-9 ]
  • [ 155559-81-2 ]
YieldReaction ConditionsOperation in experiment
(ii) 2-Mercapto-5-fluorobenzthiazole yellow solid mp 125 C. (dec) (from 1,4-difluoro-2-nitrobenzene)
  • 7
  • [ 21230-43-3 ]
  • ice-brine [ No CAS ]
  • [ 364-74-9 ]
  • [ 79291-38-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In tetrahydrofuran; hexane; EXAMPLE 1 Ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate A solution of <strong>[21230-43-3]ethyl 3-amino-1-methylpyrazole-4-carboxylate</strong> (Helv. Chim. Acta (1959) 42 349) (17 g) in dry tetrahydrofuran (250 ml) was stirred under nitrogen at -10 C. n-Butyl lithium (75 ml of 1.84 molar solution in hexane) was added at -10 to -15 C. The mixture was stirred at -15 C. for 10 minutes and a solution of 2,5-difluoronitrobenzene (16 g) in dry tetrahydrofuran (50 ml) was added at -15 to -10 C. The solution was warmed at room temperature and stirred for 1 hour. The ink-blue solution was poured into 500 ml of a 1:1 mixture of hydrochloric acid (2 M) and ice-brine, extracted with chloroform (3*250 ml), washed with water (2*250 ml), dried with magnesium sulphate and evaporated to dryness. The brick-red residue was crystallized from ethanol (800 ml) to give the title compound having a m.p. of 162 C. The following compounds were similarly prepared using the above process.
  • 8
  • [ 7311-95-7 ]
  • [ 364-74-9 ]
  • ethyl 2-(4-fluoro-2-nitroanilino)benzo[b]thiophene-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
STARTING MATERIAL SYNTHESIS EXAMPLE 8 In the same manner as in Starting Material Synthesis Example 4 and using <strong>[7311-95-7]ethyl 2-aminobenzo[b]thiophene-3-carboxylate</strong>, 2,5-difluoronitrobenzene and dimethyl sulfoxide, ethyl 2-(4-fluoro-2-nitroanilino)benzo[b]thiophene-3-carboxylate is obtained.
  • 9
  • [ 40263-57-8 ]
  • [ 364-74-9 ]
  • C11H6FIN2O3 [ No CAS ]
  • 10
  • [ 364-74-9 ]
  • [ 51498-33-0 ]
  • C15H19FN2O4 [ No CAS ]
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