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[ CAS No. 14222-60-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14222-60-7
Chemical Structure| 14222-60-7
Structure of 14222-60-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14222-60-7 ]

CAS No. :14222-60-7 MDL No. :MFCD00464119
Formula : C9H12N2S Boiling Point : -
Linear Structure Formula :- InChI Key :VRDIULHPQTYCLN-UHFFFAOYSA-N
M.W : 180.27 Pubchem ID :666418
Synonyms :
Protionamide;Tebeform;2-Propyl-4-thiocarbamoylpyridine;2-Propyl-4-pyridinecarbothioamide;1321-TH

Calculated chemistry of [ 14222-60-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.28
TPSA : 71.0 Ų

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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.37 mg/ml ; 0.00761 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.384 mg/ml ; 0.00213 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.175 mg/ml ; 0.000971 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 14222-60-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14222-60-7 ]

* 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.

  • Upstream synthesis route of [ 14222-60-7 ]
  • Downstream synthetic route of [ 14222-60-7 ]

[ 14222-60-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 80944-48-5 ]
  • [ 14222-60-7 ]
YieldReaction ConditionsOperation in experiment
40% With Lawessons reagent In tetrahydrofuran at 20℃; for 48 h; Inert atmosphere General procedure: THF (5ml/mmol) was added to a flask containing pyridine-4-carboxamide derivative (1 eq) at room temperature under inert atmosphere (argon) and stirring. Lawesson's reagent (1.5 eq) was added to the flask and the solution was stirred at room temperature for 48h-72h. The THF was evaporated under reduce pressure and the residue was partitioned between saturated aqueous NaHCO3 (25ml) and ethyl acetate (25ml) and extracted with ethyl acetate (2×25ml). The organic phase was dried over MgSO4 and eliminated under vacuum. The residue was further purified by flash chromatography (0–3percent MeOH:DCM, puriFlash 15-SI-HC 25G, over 45min).
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 159, p. 35 - 46
[2] Bulletin de la Societe Chimique de France, 1958, p. 687,691
  • 2
  • [ 33744-19-3 ]
  • [ 14222-60-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 15, p. 6572 - 6582
[2] Bulletin de la Societe Chimique de France, 1958, p. 687,691
  • 3
  • [ 29840-73-1 ]
  • [ 14222-60-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 159, p. 35 - 46
[2] European Journal of Medicinal Chemistry, 2018, vol. 159, p. 35 - 46
  • 4
  • [ 100-48-1 ]
  • [ 14222-60-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 15, p. 6572 - 6582
  • 5
  • [ 1531-17-5 ]
  • [ 14222-60-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1958, p. 687,691
  • 6
  • [ 100129-70-2 ]
  • [ 14222-60-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1958, p. 687,691
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