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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
Structure of 28969-60-0 * Storage: {[proInfo.prStorage]}

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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 ]      Expand+

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 ?2

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.

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

[ 28969-60-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 28969-60-0 ]
  • [ 143-66-8 ]
  • [ 2456-81-7 ]
  • 1,1'-(6-amino-5-chloropyrimidine-2,4-diyl)-bis-[4-(pyrrolidin-1-yl)pyridinium] bis(tetraphenylborate) [ No CAS ]
  • 2
  • [ 28969-60-0 ]
  • [ 2456-81-7 ]
  • 1,1'-(6-amino-5-chloropyrimidine-2,4-diyl)-bis-[4-(pyrrolidin-1-yl)pyridinium] dichloride [ No CAS ]
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