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[ CAS No. 29083-43-0 ] {[proInfo.proName]}

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Chemical Structure| 29083-43-0
Chemical Structure| 29083-43-0
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Product Details of [ 29083-43-0 ]

CAS No. :29083-43-0 MDL No. :MFCD00178007
Formula : C12H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :MLOJAKGCMJIRQY-UHFFFAOYSA-N
M.W : 218.68 Pubchem ID :2804545
Synonyms :

Calculated chemistry of [ 29083-43-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.04
TPSA : 24.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0768 mg/ml ; 0.000351 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.156 mg/ml ; 0.000714 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.62
Solubility : 0.000523 mg/ml ; 0.00000239 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 29083-43-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 29083-43-0 ]

* 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 [ 29083-43-0 ]

[ 29083-43-0 ] Synthesis Path-Downstream   1~8

YieldReaction ConditionsOperation in experiment
p-Chloranilin, 3-Pyridylaldehyd;
  • 2
  • [ 500-22-1 ]
  • [ 106-47-8 ]
  • [ 104-15-4 ]
  • [ 29083-43-0 ]
YieldReaction ConditionsOperation in experiment
With sodium borohydrid In ethanol; toluene 2.A (A) (A) Preparation of N-(4-chlorophenyl)-[(3-pyridyl)methyl]amine A solution of 127.6 g. (1.0 mole) of 4-chloroaniline in 500 ml. of toluene containing 99 ml. (1.05 mole) of 3-pyridinecarboxaldehyde and 300 mg. of para-toluenesulfonic acid was heated at reflux for eight hours. The water which formed during the reaction was collected and removed via a Dean-Stark trap. The reaction mixture was cooled to room temperature and the solvent was removed by evaporation under reduced pressure to provide a solid product. The solid was crystallized from diethyl ether to give 119.2 g. of N-(4-chlorophenyl)-[(3-pyridyl)methyl]imine. M.P. 61°-65° C. A solution of 88.0 g. of the compound thus prepared in 200 ml. of ethanol containing 20.0 g. of sodium borohydride was stirred at ambient temperature for sixteen hours. Evaporation of the solvent under reduced pressure afforded a solid that was washed with water and triturated with petroleum ether and with diethyl ether to give 27.5 g. of N-(4-chlorophenyl)-[(3-pyridyl)methyl]amine. M.P. 95°-96° C.
  • 3
  • [ 29083-43-0 ]
  • [ 75-36-5 ]
  • N-[(pyridin-3-yl)methyl]-N-(4-chlorophenyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In triethylamine 12 EXAMPLE 12 EXAMPLE 12 N-[(3-pyridyl)methyl]-N-(4-chlorophenyl)acetamide was prepared by reacting 5.0 g. of N-(4-chlorophenyl)-[(3-pyridyl)methyl]amine with 2.0 g. of acetyl chloride in 250 ml. containing 3.0 g. of triethylamine according to the method of Example 11. Weight 1.1 g. M.P. 64°-65° C. Analysis calculated for C14 H13 ClN2 O: Theory: C,64.50; H,5.03; N,10.74; Found: C,64.28; H,4.92; N,10.47.
  • 4
  • [ 29083-43-0 ]
  • [ 57-06-7 ]
  • N-(4-chlorophenyl)-N'-(2-propenyl)-N-[(pyridin-3-yl)methyl]thiourea [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% In chloroform 2.A A. A. N-(4-Chlorophenyl)-N'-(2-propenyl)-N-[(3-pyridyl)methyl]thiourea To 4.7 g. of N-(4-chlorophenyl)-[(3-pyridyl)methyl]amine dissolved in chloroform was added 3.1 ml. of allyl isothiocyanate. The reaction mixture was stirred at room temperature for approximately 48 hours. The mixture was then refluxed for an additional 48 hours and cooled to room temperature. The volatiles were removed under vacuum and the residue was crystallized from diethyl ether to afford 6.1 g. of N-(4-chlorophenyl)-N'-(2-propenyl)-N-[(3-pyridyl)methyl]thiourea. Yield 89%. M.P.=131°-134° C. Analysis calculated for C16 H16 ClN3 S: Theory: C, 60.46; H, 5.07; N, 13.22; Found: C, 60.25; H, 5.24; N, 13.04.
  • 5
  • [ 1943-83-5 ]
  • [ 29083-43-0 ]
  • N-(4-Chlorophenyl)-N-(4,5-dihydro-2-oxazolyl)[(pyridin-3-yl)methyl]amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With triethylamine In water; ethyl acetate 5 N-(4-Chlorophenyl)-N-(4,5-dihydro-2-oxazolyl)[(3-pyridyl)methyl]amine EXAMPLE 5 N-(4-Chlorophenyl)-N-(4,5-dihydro-2-oxazolyl)[(3-pyridyl)methyl]amine To a solution of 4.37 g. of N-(4-chlorophenyl)-[(3-pyridyl)methyl]amine dissolved in 30 ml. of ethyl acetate was added 2.3 g. of 2-chloroethylisocyanate. The reaction mixture was heated for approximately 72 hours at which point 2 to 3 additional drops of the isocyanate were added. After 48 more hours of heating, the ethyl acetate was removed in vacuo. The residue was combined with 20 ml. of water and 2.9 ml. of triethylamine and the mixture was refluxed for approximately 30 minutes. An oil precipitated as the reaction mixture cooled and was extracted with chloroform. The organic phase was dried over anhydrous magnesium sulfate, filtered and concentrated in vacuo. The residue was chromatographed over silica gel while eluding with chloroform/acetone. The appropriate fractions were combined to afford 3.2 g. of N-(4-chlorophenyl)-N-(4,5-dihydro-2-oxazolyl)-[(3-pyridyl)methyl]amine. Yield 56%. Analysis calculated for C15 H14 ClN3 O: Theory: C, 62.61; H, 4.90; N, 14.60; Found: C, 62.48; H, 5.05; N, 14.37.
  • 6
  • [ 29083-43-0 ]
  • [ 142-61-0 ]
  • N-[(pyridin-3-yl)methyl]-N-(4-chlorophenyl)hexanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In toluene 13 EXAMPLE 13 EXAMPLE 13 The procedure of Example 11 was followed to react 3.0 g. of N-(4-chlorophenyl)-[(3-pyridyl)methyl]amine with 1.84 g. of hexanoyl chloride and 2.0 g. of triethylamine in 50 ml. of toluene to afford 0.9 g. of N-[(3-pyridyl)methyl]-N-(4-chlorophenyl)hexanamide, as an oil. Analysis calculated for C18 H21 ClN2 O: Theory: C,68.25; H,6.64; N,8.85; Found: C,67.86; H,6.55; N,8.35.
  • 7
  • [ 29083-43-0 ]
  • N-[(pyridin-3-yl)methyl]-N-(4-chlorophenyl)-α,α,α-trifluoroacetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic anhydride In 1,2-dichloro-ethane 20 EXAMPLE 20 EXAMPLE 20 N-[(3-pyridyl)methyl]-N-(4-chlorophenyl)-α,α,α-trifluoroacetamide was prepared by the method of Example 19 by reacting 4.5 g. of N-(4-chlorophenyl)-[(3-pyridyl)methyl]amine with 10 ml. of trifluoroacetic anhydride in 50 ml. of 1,2-dichloroethane. Weight 3 g. M.P. 80°-81° C.
  • 8
  • [ 29083-43-0 ]
  • [ 2799-73-7 ]
  • N-(4-chlorophenyl)-N-(4,5,6-trihydro-2-thiazinyl)-[(3-pyridyl)methyl]amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
26% With triethylamine In ethyl acetate 4 N-(4-Chlorophenyl)-N-(4,5,6-trihydro-2-thiazinyl)-[(3-pyridyl)methyl]amine EXAMPLE 4 N-(4-Chlorophenyl)-N-(4,5,6-trihydro-2-thiazinyl)-[(3-pyridyl)methyl]amine To 5.5 g. of N-(4-chlorophenyl)-[(3-pyridyl)methyl]amine dissolved in 50 ml. of ethyl acetate was added 5.4 g. of 3-bromopropylisothiocyanate and 4.16 ml. of triethylamine. The mixture was heated slightly for approximately 4 days and cooled. The solid was collected by filtration and washed with ethyl acetate. The filtrate was concentrated under vacuum and the resulting residue was chromatographed to afford 8.2 g. of an oil. The oil was dissolved in ethyl acetate and washed twice with water. The organic phase was dried over anhydrous magnesium sulfate, filtered, and concentrated under vacuum. The resulting oil crystallized on setting and was triturated with petroleum ether. The precipitated solid was collected by filtration and dried in vacuo to give 2.1 g. of N-(4-chlorophenyl)-N-(4,5,6-trihydro-2-thiazinyl)-[(3-pyridyl)methyl]amine. Yield 26%. Analysis calculated for C16 H16 ClN3 S: Theory: C, 60.46; H, 5.07; N, 13.22; Found: C, 60.29; H, 5.14; N, 12.99.
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