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[ CAS No. 16063-70-0 ] {[proInfo.proName]}

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Chemical Structure| 16063-70-0
Chemical Structure| 16063-70-0
Structure of 16063-70-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16063-70-0 ]

CAS No. :16063-70-0 MDL No. :MFCD00043007
Formula : C5H2Cl3N Boiling Point : -
Linear Structure Formula :- InChI Key :CNLIIAKAAMFCJG-UHFFFAOYSA-N
M.W : 182.44 Pubchem ID :27666
Synonyms :

Calculated chemistry of [ 16063-70-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.27
TPSA : 12.89 ?2

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) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0688 mg/ml ; 0.000377 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.163 mg/ml ; 0.000893 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0245 mg/ml ; 0.000134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 16063-70-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Applications of [ 16063-70-0 ]

2,3,5-Trichloropyridine (CAS: 16063-70-0) has been used in the preparation of Vadadustat (CAS: 1000025-07-9). Vadadustat is employed for the treatment of symptomatic anemia related to chronic kidney disease in adults undergoing chronic maintenance dialysis.

Application In Synthesis of [ 16063-70-0 ]

* 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 [ 16063-70-0 ]
  • Downstream synthetic route of [ 16063-70-0 ]

[ 16063-70-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 16063-70-0 ]
  • [ 40360-44-9 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 23, p. 4533 - 4536
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