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[ CAS No. 1401685-43-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1401685-43-5
Chemical Structure| 1401685-43-5
Chemical Structure| 1401685-43-5
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Product Details of [ 1401685-43-5 ]

CAS No. :1401685-43-5 MDL No. :MFCD22191371
Formula : C7H4FN Boiling Point : -
Linear Structure Formula :- InChI Key :WKCSIVACSVNZLD-UHFFFAOYSA-N
M.W : 121.11 Pubchem ID :74891616
Synonyms :

Calculated chemistry of [ 1401685-43-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
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 : 32.13
TPSA : 12.89 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 1.68 mg/ml ; 0.0138 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 9.66 mg/ml ; 0.0798 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.555 mg/ml ; 0.00458 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 1401685-43-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1401685-43-5 ]

* 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 [ 1401685-43-5 ]

[ 1401685-43-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1693766-14-1 ]
  • [ 1401685-43-5 ]
  • [ 1947372-73-7 ]
YieldReaction ConditionsOperation in experiment
28% With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 2h; Inert atmosphere;
  • 2
  • [ 552295-33-7 ]
  • [ 1401685-43-5 ]
  • [ 2252254-58-1 ]
YieldReaction ConditionsOperation in experiment
13% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In N,N-dimethyl-formamide at 55℃; for 12h;
YieldReaction ConditionsOperation in experiment
64% With potassium hydroxide In methanol at 20℃; for 1h; 41.2 Step 2: General procedure: Step 2: Preparation of 5-ethynylthiazole A mixture of 5-((trimethylsilyl)ethynyl)thiazole (4.0 g, 22.0 mmol), KOH (1.24 g, 22.0 mmol) in methanol (30 mL) was stirred at room temperature for 1 h. The mixture was quenched with saturated aqueous ammonium chloride and extracted with ethyl acetate (150 mL*2). The combined organic phases were dried over sodium sulfate, filtered and concentrated to afford 5-ethynylthiazole (1.5 g, 13.8 mmol, 63%) as a brown oil. 1H NMR (500 MHz, Chloroform-d) δ 8.72 (s, 1H), 8.04 (s, 1H), 3.46 (s, 1H).
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