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[ CAS No. 2546-56-7 ] {[proInfo.proName]}

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Chemical Structure| 2546-56-7
Chemical Structure| 2546-56-7
Structure of 2546-56-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2546-56-7 ]

CAS No. :2546-56-7 MDL No. :MFCD03453233
Formula : C5H3ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :BEQUUSCRAKEKQM-UHFFFAOYSA-N
M.W : 131.54 Pubchem ID :3852429
Synonyms :

Calculated chemistry of [ 2546-56-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.21
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 1.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.21
Solubility : 0.819 mg/ml ; 0.00622 mol/l
Class : Soluble
Log S (Ali) : -1.46
Solubility : 4.55 mg/ml ; 0.0346 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.172 mg/ml ; 0.00131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 2546-56-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2546-56-7 ]

* 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 [ 2546-56-7 ]

[ 2546-56-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 109-72-8 ]
  • [ 2546-56-7 ]
  • [ 1260878-78-1 ]
YieldReaction ConditionsOperation in experiment
Example 306 Synthesis of 4-chloro-3-fluoropicolinaldehyde. To a solution of 2, 2, 6, 6-tetramethylpiperidine (35.4 g, 250.88 mmol) in 200 mL THF was added n-Butyllithium (2.4 M in hexane, 100 mL, 240 mmol) dropwise at 0 C. The reaction mixture was cooled to -78 C. after stirring at 0 C. for lh and a solution of 4-chloro-3-fluoropyridine (30.0 g, 228.08 mmol) in THF (100 mL) was added dropwise. The resulting reaction mixture was stirred at -78 C. for 2 h, a solution of DMF (17.5 g, 239.48 mmol) in THF (50 mL) was added dropwise, and the resulting reaction mixture was stirred at -78 C. for another 1 h. The reaction was quenched with H2O (50 mL), and extracted with ethyl acetate (200 mL*3). The combined organic layers were washed with brine, dried over with anhydrous magnesium sulphate, filtered, and concentrated. The residue was purified by silica gel column chromatography (petroleum ether/ethyl acetate=3/1) to afford 4-chloro-3-fluoropicolinaldehyde (26.0 g, yield: 71%). ESI-MS [M+H]+: 160.1.
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