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[ CAS No. 149986-58-3 ] {[proInfo.proName]}

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Chemical Structure| 149986-58-3
Chemical Structure| 149986-58-3
Structure of 149986-58-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 149986-58-3 ]

CAS No. :149986-58-3 MDL No. :MFCD08669672
Formula : C13H20ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :IJRLNOSIZVUNGC-UHFFFAOYSA-N
M.W : 241.76 Pubchem ID :43865952
Synonyms :

Calculated chemistry of [ 149986-58-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.5
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0803 mg/ml ; 0.000332 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.0983 mg/ml ; 0.000407 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.0173 mg/ml ; 0.0000716 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 149986-58-3 ]

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

Application In Synthesis of [ 149986-58-3 ]

* 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 [ 149986-58-3 ]

[ 149986-58-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 99878-46-3 ]
  • [ 149986-58-3 ]
YieldReaction ConditionsOperation in experiment
97% With palladium 10% on activated carbon; hydrogen In methanol; 1,2-dichloro-ethane at 45℃; for 4.5h; chemoselective reaction; 4.2. A typical procedure for preparation of 4-substituted piperidine hydrochlorides General procedure: A suspension of 5a (366mg, 2.0mmol), 10% Pd-C (183mg, 50wt%), and ClCH2CHCl2 (320mg, 2.4mmol) in MeOH (30mL) was hydrogenated on an atmospheric pressure hydrogenator (or balloon) at 45°C until the absorption of hydrogen ceased (4.5h). After the Pd-C catalyst was filtered off, the solvent was removed on a rotavapor. The residue was diluted with diethyl ether (10mL) to give the desired product 1a·HCl (419mg, 99%) as a white crystal. The product was collected simply by a filtration and usually was pure enough for any analytical purposes.
  • 2
  • [ 957984-85-9 ]
  • [ 149986-58-3 ]
  • [ 2209888-04-8 ]
YieldReaction ConditionsOperation in experiment
37% With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl acetamide at 25℃; for 16h; 2.10 2.10) Preparation of 1-(4-(3-methoxybenzyl)piperidin-1-yl)-3-(3,5-dimethyl-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1H-pyrazol-4-yl)propan-1-one (HZM06-8) PS71-3 A mixture of P571-3 (50.0 mg, 0.17 mmol), HATU (69.6 mg, 0.18 mmol), 4-(3-methoxybenzyl)piperidine hydrochloride (80.0 mg, 0.33 mmol) and TEA (67.4 mg, 0.67 mmol) in DMF (3.00 mL) was stirred at 25°C for 16 h. TLC check (10% MeOH in EtOAc, UV) showed starting material (Rf= 0.10) was consumed and desired product as main spot (Rf= 0.30). The reaction mixture was diluted with water (15.0 mL) and extracted with EtOAc (10.0 mL x 5). The combined organic phase was washed with water and brine, dried over Na2S04and purified by Chromatotron (silica gel, 50% MeOH in EtOAc) followed by re-crystallized from Et20 to give 30.0 mg pure target compound.Yield: 30.0 mg (37%)H NMR:(400 MHz, D20): δ (ppm) = 8.38 (d, 1H), 7.87 (d, 1H), 7.1 1 (t, 1H), 6.74 -6.69 (m, 1H), 6.65 -6.57 (m, 2H), 4.38 (d, 1H), 3.76 (d, 1H), 3.69 (s, 3H), 2.85 (t, 1H), 2.67 (s, 3H), 2.59 (s, 3H), 2.47 -2.38 (m, 2H), 2.23 (s, 3H), 1 .69 (s, 1H), .51 (m, 2H), 0.99 -0.70 (m, 2H)LC/MS: m/z = 488.2, Rt = 4.87 min (method 1 )
37% With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate at 25℃; for 16h; 2.10 2.10) Preparation of 1-(4-(3-methoxybenzyl)piperidin-1 -yl)-3-(3,5-dimethyl-1 -(3-methyl- [1 ,2,4]triazolo[4,3-b]pyridazin-6-yl)-1H-pyrazol-4-yl)propan-1 -one (HZM06-8) A mixture of P571 -3 (50.0 mg, 0.17 mmol), HATU (69.6 mg, 0.18 mmol), 4-(3- methoxybenzyl)piperidine hydrochloride (80.0 mg, 0.33 mmol) and TEA (67.4 mg, 0.67 mmol) in DMF (3.00 mL) was stirred at 25°C for 16 h. TLC check (10% MeOH in EtOAc, UV) showed starting material (Rf= 0.10) was consumed and desired product as main spot (Rf= 0.30). The reaction mixture was diluted with water (15.0 mL) and extracted with EtOAc (10.0 mL x 5). The combined organic phase was washed with water and brine, dried over Na2S04and purified by Chromatotron (silica gel, 50% MeOH in EtOAc) followed by re-crystallized from Et20 to give 30.0 mg pure target compound.Yield: 30.0 mg (37%)1H N MR: (400 MHz, D20): d (ppm) = 8.38 (d, 1 H), 7.87 (d, 1 H), 7.1 1 (t, 1 H), 6.74 - 6.69 (m, 1 H), 6.65 - 6.57 (m, 2H), 4.38 (d, 1 H), 3.76 (d, 1 H), 3.69 (s, 3H), 2.85 (t, 1 H), 2.67 (s, 3H), 2.59 (s, 3H), 2.47 - 2.38 (m, 2H), 2.23 (s, 3H), 1 .69 (s, 1 H), 1.51 (m, 2H), 0.99 - 0.70 (m, 2H)LC/MS: m/z = 488.2, Rt = 4.87 min (method 1 )
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