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[ CAS No. 2257-69-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2257-69-4
Chemical Structure| 2257-69-4
Chemical Structure| 2257-69-4
Structure of 2257-69-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2257-69-4 ]

CAS No. :2257-69-4 MDL No. :MFCD00102192
Formula : C8H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :QCKGMJDOJRNSMS-UHFFFAOYSA-N
M.W : 180.59 Pubchem ID :2775142
Synonyms :

Calculated chemistry of [ 2257-69-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.37
TPSA : 45.75 Ų

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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 1.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.378 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.849 mg/ml ; 0.0047 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0255 mg/ml ; 0.000141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 2257-69-4 ]

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 [ 2257-69-4 ]

* 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 [ 2257-69-4 ]
  • Downstream synthetic route of [ 2257-69-4 ]

[ 2257-69-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2257-69-4 ]
  • [ 53242-88-9 ]
Reference: [1] Patent: US2011/124642, 2011, A1, . Location in patent: Page/Page column 41
  • 2
  • [ 2257-69-4 ]
  • [ 763114-26-7 ]
Reference: [1] Patent: CN108129397, 2018, A,
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