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[ CAS No. 129432-25-3 ] {[proInfo.proName]}

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Chemical Structure| 129432-25-3
Chemical Structure| 129432-25-3
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Product Details of [ 129432-25-3 ]

CAS No. :129432-25-3 MDL No. :MFCD01320814
Formula : C6H6Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AULKGEJDEAKINM-UHFFFAOYSA-N
M.W : 177.03 Pubchem ID :701012
Synonyms :

Calculated chemistry of [ 129432-25-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.63
TPSA : 38.91 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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.207 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.212 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.0923 mg/ml ; 0.000521 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 129432-25-3 ]

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

Application In Synthesis of [ 129432-25-3 ]

* 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.

  • Upstream synthesis route of [ 129432-25-3 ]
  • Downstream synthetic route of [ 129432-25-3 ]

[ 129432-25-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 129432-25-3 ]
  • [ 3430-27-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 1, p. 259 - 263
  • 2
  • [ 38841-54-2 ]
  • [ 129432-25-3 ]
YieldReaction ConditionsOperation in experiment
91.8% With sodium hydroxide; sodium hypobromide; bromine In water A solution of 204.4g (5.11 mole) of sodium hydroxide in 1950ml of water was stirred and cooled to 0-5° C. 78.8ml (1.53 mole) of bromine was then added dropwise to the solution over 30 minutes, maintaining the temperature of the resultant solution at 0-5° C., to produce a sodium hypobromite solution.
To the sodium hypobromite solution, Was added 275g (1.34 mole) of 2,6-dichloro-4-methyl-3-pyridinecarboxamide over 10 minutes, maintaining the temperature of resultant mixture at 0-5° C.
The resultant mixture was slowly brought to room temperature over one hour and then heated at 70-75° C. for one hour, to produce a suspension.
The suspension was cooled to room temperature, and stirred overnight.
The resultant precipitate was filtered, washed with 21 of water and dried at 60° C., to give 217.9g (91.8percent) of 2,6-dichloro-4-methyl-3-aminopyridine (mp 83-85° C.).
86.3% With sodium hydroxide; bromine In water; Petroleum ether A)PREPARATION OF 2,6-DICHLORO-4-METHYL-3-AMINOPYRIDINE STR11
A solution of 89.2g (2.23 mole) of sodium hydroxide in 850ml of water was stirred and cooled to 0° C. in an ice/salt bath. 34.4 g (0.668 mole) of bromine was added dropwise, maintaining the temperature at 0° C. 120g (0.585 mole) of 2,6-dichloro-4-methyl-3-pyridinecarboxamide was then added at once keeping the temperature at 0° C. -5° C.
The solution was slowly, over one-half hour, brought to room temperature and then heated at 70° C.-75° C. for one hour.
The resulting suspension was cooled to room temperature, diluted further with 1l of water, and stirred overnight.
The solid was filtered, back-washed with 1l of water, followed by 300 ml of petroleum ether and dried at 60° C. to give 89.4g (86.3percent) (mp: 80° C.-83° C.) of tan crystalline 2,6-dichloro-4-methyl-3-aminopyridine.
Reference: [1] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 1, p. 259 - 263
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 24, p. 4830 - 4838
[3] Patent: US5200522, 1993, A,
[4] Patent: US5571912, 1996, A,
  • 3
  • [ 875-35-4 ]
  • [ 129432-25-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 24, p. 4830 - 4838
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