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[ CAS No. 51940-64-8 ] {[proInfo.proName]}

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Chemical Structure| 51940-64-8
Chemical Structure| 51940-64-8
Structure of 51940-64-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51940-64-8 ]

CAS No. :51940-64-8 MDL No. :MFCD09910281
Formula : C7H6Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SRJBDGLSCPDXBL-UHFFFAOYSA-N
M.W : 221.04 Pubchem ID :104020
Synonyms :

Calculated chemistry of [ 51940-64-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.14
TPSA : 52.08 ?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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 1.96
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.328 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.187 mg/ml ; 0.000845 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0936 mg/ml ; 0.000424 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 51940-64-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51940-64-8 ]

* 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 [ 51940-64-8 ]
  • Downstream synthetic route of [ 51940-64-8 ]

[ 51940-64-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 51940-64-8 ]
  • [ 1240597-30-1 ]
  • [ 71406-78-5 ]
Reference: [1] Patent: WO2013/12915, 2013, A1, . Location in patent: Paragraph 00667-00669
  • 2
  • [ 51940-64-8 ]
  • [ 71406-78-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56
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