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[ CAS No. 13223-25-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13223-25-1
Chemical Structure| 13223-25-1
Chemical Structure| 13223-25-1
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Product Details of [ 13223-25-1 ]

CAS No. :13223-25-1 MDL No. :MFCD00274530
Formula : C6H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PBEKEFWBLFBSGQ-UHFFFAOYSA-N
M.W : 174.59 Pubchem ID :5152323
Synonyms :

Calculated chemistry of [ 13223-25-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.03
TPSA : 44.24 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.857 mg/ml ; 0.00491 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.841 mg/ml ; 0.00482 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.527 mg/ml ; 0.00302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 13223-25-1 ]

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

Application In Synthesis of [ 13223-25-1 ]

* 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 [ 13223-25-1 ]
  • Downstream synthetic route of [ 13223-25-1 ]

[ 13223-25-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 13223-25-1 ]
  • [ 128276-49-3 ]
  • [ 5270-94-0 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 2, p. 405 - 412
  • 2
  • [ 36315-01-2 ]
  • [ 13223-25-1 ]
YieldReaction ConditionsOperation in experiment
29.9% With hydrogenchloride; sodium hydroxide; sodium nitrite In water; ethyl acetate REFERENTIAL EXAMPLE 1
Preparation of 2-chloro-4,6-dimethoxypyrimidine
1,260 ml of 36percent hydrochloric acid were charged in a 5-l four-necked flask and then cooled to 0° C. After 180 g (1.16 moles) of 2-amino-4,6-dimethoxypyrimidine were added in small portions into the flask, the resulting mixture was stirred for about 1 hour until the reaction mixture changed into a syrupy form.
After the reaction mixture was cooled to -15° C., 260 ml of 159 g (2.3 moles) of NaNO2 in H2 O were added dropwise over about 1 hour under vigorous stirring.
After completion of the dropwise addition, the resulting mixture was stirred at -15° to -10° C. for additional 1 hour so that the reaction was brought to completion.
While the reaction mixture was retained at -5° C., 1.5 l of a 30percent aqueous solution of NaOH were charged dropwise so that the reaction mixture was neutralized to pH 7.
By filtration under reduced pressure, a clay-like material of a purple color was collected.
The target compound was extracted from the clay-like material using 3 l of ethyl acetate.
Through the procedures of washing with water, drying over anhydrous sodium sulfate and removal of the solvent, 63 g of bluish crude crystals were obtained.
They were crystallized further by silica gel chromatography to obtain 60.8 g of white crystals (yield: 29.9percent).
Melting point: 101.5°-102.5° C.
Reference: [1] Patent: US4986846, 1991, A,
[2] Pesticide Science, 1996, vol. 47, # 2, p. 103 - 114
  • 3
  • [ 13223-25-1 ]
  • [ 13223-43-3 ]
Reference: [1] Organic Process Research and Development, 2006, vol. 10, # 6, p. 1167 - 1171
  • 4
  • [ 20277-69-4 ]
  • [ 13223-25-1 ]
  • [ 113583-35-0 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 27, p. 4739 - 4745
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