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[ CAS No. 2105-96-6 ] {[proInfo.proName]}

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Chemical Structure| 2105-96-6
Chemical Structure| 2105-96-6
Structure of 2105-96-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2105-96-6 ]

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Product Details of [ 2105-96-6 ]

CAS No. :2105-96-6 MDL No. :MFCD04038714
Formula : C6H4FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JSRMPTJZAJUPGZ-UHFFFAOYSA-N
M.W : 157.10 Pubchem ID :16751861
Synonyms :

Calculated chemistry of [ 2105-96-6 ]      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 : 1.0
Molar Refractivity : 37.25
TPSA : 66.05 ?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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : -0.35
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.45 mg/ml ; 0.00925 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.638 mg/ml ; 0.00406 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.47
Solubility : 5.34 mg/ml ; 0.034 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 2105-96-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H315-H317-H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2105-96-6 ]

* 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.

  • Downstream synthetic route of [ 2105-96-6 ]

[ 2105-96-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 42539-98-0 ]
  • [ 2105-96-6 ]
  • 2
  • [ 2105-96-6 ]
  • [ 74-88-4 ]
  • [ 61324-93-4 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetone; at 40℃; for 6h; 4-Fluoro-3-nitrophenol (3.14 g) was dissolved in acetone (40 ml) . To the solution were added methyl iodide (5.68 g) and potassium carbonate (5.53 g) , and the mixture was stirred at 40°C for 6 hours. Then, methylene chloride (50 ml) was added thereto, the insoluble matter was removed by filtration, and the filtrate was concentrated under reduced pressure. The residue was dissolved in ethyl acetate (50 ml) . The organic layer was washed with 1 N sodium hydroxide aqueous solution, water and brine, dried over sodium sulfate, and filtered. The filtrate was concentrated under reduced pressure to give l-fluoro-4- methoxy-2 -nitrobenzene (3.47 g) as a brown oil.
  • 3
  • [ 2105-96-6 ]
  • [ 536-74-3 ]
  • C14H10N4O3 [ No CAS ]
  • [ 1680-44-0 ]
  • 4
  • [ 110-89-4 ]
  • [ 2105-96-6 ]
  • 3-nitro-4-(piperidin-1-yl)phenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
> 99% With sodium hydrogencarbonate; In acetonitrile; at 70℃; for 13h; A CH3CN (50 mL) solution of <strong>[2105-96-6]4-<strong>[2105-96-6]fluoro-3-nitrophenol</strong></strong> (4.71 g, 30 mmol), NaHCO3 (2.65 g, 31.5 mmol) and piperidine (3.02 mL, 30.6 mmol) was stirred at 70° C. for 13 days until less than 2percent starting material was left unreacted. Volatiles were removed in vacuo and the product was purified by silica gel column chromatography. Compound 3-nitro-4-(piperidin-1-yl)phenol was obtained as a reddish-brown color oil: 6.6 g (>99percent yield); 1H NMR (300 MHz, Chloroform-d) delta 7.23 (d, J=3.0 Hz, 1H), 7.10 (d, J=8.8 Hz, 1H), 6.98 (dd, J=8.8, 3.0 Hz, 1H), 5.14 (br s, 1H), 2.92-2.88 (m, 4H), 1.73-1.64 (m, 4H), 1.58-1.52 (m, 2H); LRMS (M+H) m/z 223.41.
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