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[ CAS No. 1184172-46-0 ] {[proInfo.proName]}

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Chemical Structure| 1184172-46-0
Chemical Structure| 1184172-46-0
Structure of 1184172-46-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1184172-46-0 ]

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Product Details of [ 1184172-46-0 ]

CAS No. :1184172-46-0 MDL No. :MFCD13189885
Formula : C5H3ClFNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :KMUSIJQLKVODNC-UHFFFAOYSA-N
M.W : 147.54 Pubchem ID :70700710
Synonyms :

Calculated chemistry of [ 1184172-46-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.23
TPSA : 33.12 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.867 mg/ml ; 0.00588 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 2.01 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.7 mg/ml ; 0.00474 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 1184172-46-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1184172-46-0 ]

* 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 [ 1184172-46-0 ]

[ 1184172-46-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1184172-46-0 ]
  • [ 74-88-4 ]
  • [ 1184172-10-8 ]
YieldReaction ConditionsOperation in experiment
52% With potassium carbonate; In acetone;Reflux; 2-Chloro-3-fluoro-4-hydroxypyridine (10 mmol), methyl iodide (20 mmol) and potassium carbonate (20 mmol) in acetone (100 ml) was refluxed overnight. The inorganic salt was filtered and the solvent was evaporated. The residue was purified on column (eluent: ethyl acetate: hexane = 1 :5) to afford a colorless liquid (52%).
52% With potassium carbonate; In acetone;Reflux; 2-Chloro-3-fluoro-4-methoxypyridine (11): 2-Chloro-3-fluoro-4-hydroxypyridine (10 mmol), methyl iodide (20 mmol) and potassiumcarbonate (20 mmol) in acetone (100 ml) was refluxedovernight. The inorganic salt was filtered and the solvent wasevaporated. The residue was purified on column (eluent: ethylacetate:hexane = 1:5) to afford a colorless liquid [19] (52%). 1HNMR (CDCl3): d 8.08 (dd, J = 1.0, 5.8 Hz, 1H, C6-H), 6.88 (t,J = 5.7 Hz, 1H, C5-H), 3.97 (s, 3H, OMe). 19F NMR (CDCl3): d 143.49(s). ESI-MS: 162 (M+1)+.
  • 2
  • [ 1184172-46-0 ]
  • [ 75-03-6 ]
  • [ 1184172-58-4 ]
YieldReaction ConditionsOperation in experiment
58% With potassium carbonate; In acetone;Reflux; 2-Chloro-3-fluoro-4-hydroxypyridine (10 mmol), which previously described in the scheme 11, methyl iodide (20 mmol) and potassium carbonate (20 mmol) in acetone (100 ml) was refluxed overnight. The inorganic salt was filtered and the solvent was evaporated. The residue was purified on column eluting with ethyl acetate to afford a white solid (58%).
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