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[ CAS No. 51785-22-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51785-22-9
Chemical Structure| 51785-22-9
Chemical Structure| 51785-22-9
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Product Details of [ 51785-22-9 ]

CAS No. :51785-22-9 MDL No. :MFCD05190089
Formula : C12H14N2S Boiling Point : -
Linear Structure Formula :- InChI Key :QXJHTXUNRZNJKT-UHFFFAOYSA-N
M.W : 218.32 Pubchem ID :3327259
Synonyms :

Calculated chemistry of [ 51785-22-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.42
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.42
TPSA : 53.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 3.88
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.124 mg/ml ; 0.000566 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.0815 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0142 mg/ml ; 0.0000652 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 51785-22-9 ]

Signal Word:Warning Class:
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#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51785-22-9 ]

* 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 [ 51785-22-9 ]

[ 51785-22-9 ] Synthesis Path-Downstream   1~6

  • 3
  • [ 1203605-21-3 ]
  • [ 51785-22-9 ]
  • [ 1203604-51-6 ]
YieldReaction ConditionsOperation in experiment
37% With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 85℃;Inert atmosphere; Under argon, a solution of 3-chloro-5-(2,6-dimethoxyphenyl)-1,2,4-triazine (15.4 mg, 0.061 mmol, prepared as in example 41), <strong>[51785-22-9]2-piperidin-2-yl-1,3-benzothiazole</strong> (20 mg, 0.092 mmol) and DIPEA (11 µL, 0.063 mmol) in anhydrous acetonitrile (0.25 mL) was stirred at 85C overnight. The solution was then concentrated and the residue was purified by preparative TLC (silica gel, dichloromethane/methanol 95/5) to give 2-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-2-yl}-1,3-benzothiazole (9.8 mg, 37%) as a yellow oil. ESI-MS m/z 434 (M+H)+. 1H NMR (CDCl3), δ (ppm): 8.59 (s, 1H), 7.99 (d, J = 7.8 Hz, 1H), 7.83 (d, J = 7.8 Hz, 1H), 7.45 (t, J = 8.4 Hz, 1H), 7.39-7.32 (m, 2H), 7.60 (d, J = 8.4 Hz, 2H), 6.55 (br s, 1H), 5.04-5.00 (m, 1H), 3.67 (s, 6H), 3.36-3.28 (m, 1H), 2.79-2.74 (m, 1H), 2.06-2.02 (m, 1H), 1.80-1.69 (m, 4H).
  • 4
  • C19H13BrFNOS [ No CAS ]
  • [ 51785-22-9 ]
  • C31H27BrFN3OS2 [ No CAS ]
  • 5
  • C18H23NO2 [ No CAS ]
  • [ 51785-22-9 ]
  • C30H37N3O2S [ No CAS ]
  • 6
  • C20H21NO4 [ No CAS ]
  • [ 51785-22-9 ]
  • C32H35N3O4S [ No CAS ]
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