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[ CAS No. 28969-60-0 ] {[proInfo.proName]}

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Chemical Structure| 28969-60-0
Chemical Structure| 28969-60-0
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Product Details of [ 28969-60-0 ]

CAS No. :28969-60-0 MDL No. :MFCD09744035
Formula : C4H2Cl3N3 Boiling Point : -
Linear Structure Formula :- InChI Key :GLDNZPLPEYLLNS-UHFFFAOYSA-N
M.W : 198.44 Pubchem ID :15850196
Synonyms :

Calculated chemistry of [ 28969-60-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.47
TPSA : 51.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.184 mg/ml ; 0.000928 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.144 mg/ml ; 0.000725 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.142 mg/ml ; 0.000714 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 28969-60-0 ]

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 [ 28969-60-0 ]

* 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.

  • Upstream synthesis route of [ 28969-60-0 ]
  • Downstream synthetic route of [ 28969-60-0 ]

[ 28969-60-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 10132-07-7 ]
  • [ 28969-60-0 ]
YieldReaction ConditionsOperation in experiment
80% With N-chloro-succinimide In N,N-dimethyl-formamide 1 g (6.1 mmol) of 4-amino-2,6- dichloropyrimidine were dissolved in 5 ml of DMF. To this solution was added 0.98 g (7.32 mmol) of N-chlorosuccinimide. The solution was poured onto 100 ml of cool water. The formed precipitate was filtered, washed with water and dried to yield 1.4 g (80percent) of a white solid.1H-RMN (300 MHz, DMSO-d6): δ = 8.24 (d, 2H).
Reference: [1] Patent: WO2011/121418, 2011, A1, . Location in patent: Page/Page column 24-25
  • 2
  • [ 7464-09-7 ]
  • [ 28969-60-0 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 3862
  • 3
  • [ 1780-40-1 ]
  • [ 28969-60-0 ]
Reference: [1] Journal of Fluorine Chemistry, 1982, vol. 20, p. 507 - 514
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