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[ CAS No. 144692-85-3 ] {[proInfo.proName]}

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Chemical Structure| 144692-85-3
Chemical Structure| 144692-85-3
Structure of 144692-85-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 144692-85-3 ]

CAS No. :144692-85-3 MDL No. :MFCD29056530
Formula : C6Cl2N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LHZDZLPHWGVCCB-UHFFFAOYSA-N
M.W : 218.98 Pubchem ID :71345867
Synonyms :

Calculated chemistry of [ 144692-85-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.8
TPSA : 69.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.43
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.507 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.34 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.24 mg/ml ; 0.00109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 144692-85-3 ]

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

Application In Synthesis of [ 144692-85-3 ]

* 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 [ 144692-85-3 ]
  • Downstream synthetic route of [ 144692-85-3 ]

[ 144692-85-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 59715-45-6 ]
  • [ 144692-85-3 ]
Reference: [1] Journal of the American Chemical Society, 1992, vol. 114, # 20, p. 7748 - 7765
[2] Helvetica Chimica Acta, 2003, vol. 86, # 6, p. 2149 - 2155
[3] Organic and Biomolecular Chemistry, 2012, vol. 10, # 36, p. 7392 - 7401
[4] Patent: CN105669704, 2016, A, . Location in patent: Paragraph 0073; 0074; 0075
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