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[ CAS No. 174496-99-2 ] {[proInfo.proName]}

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Chemical Structure| 174496-99-2
Chemical Structure| 174496-99-2
Structure of 174496-99-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 174496-99-2 ]

CAS No. :174496-99-2 MDL No. :MFCD06804523
Formula : C8H9Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LPFBXCWCEZYZOO-UHFFFAOYSA-N
M.W : 222.07 Pubchem ID :45489794
Synonyms :

Calculated chemistry of [ 174496-99-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.3
TPSA : 39.19 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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.258 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.239 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.167 mg/ml ; 0.000753 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 174496-99-2 ]

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 [ 174496-99-2 ]

* 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 [ 174496-99-2 ]

[ 174496-99-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 37831-62-2 ]
  • [ 174496-99-2 ]
Reference: [1] Patent: CN103864754, 2016, B, . Location in patent: Paragraph 0545; 0546
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