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[ CAS No. 183322-18-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 183322-18-1
Chemical Structure| 183322-18-1
Structure of 183322-18-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 183322-18-1 ]

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Product Details of [ 183322-18-1 ]

CAS No. :183322-18-1 MDL No. :MFCD09751265
Formula : C14H17ClN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZPJLDMNVDPGZIU-UHFFFAOYSA-N
M.W : 312.75 Pubchem ID :11289942
Synonyms :

Calculated chemistry of [ 183322-18-1 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.43
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.93
TPSA : 62.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.5
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.345 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.249 mg/ml ; 0.000796 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.28
Solubility : 0.00163 mg/ml ; 0.00000521 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 183322-18-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 183322-18-1 ]

* 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 [ 183322-18-1 ]
  • Downstream synthetic route of [ 183322-18-1 ]

[ 183322-18-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 54060-30-9 ]
  • [ 183322-18-1 ]
  • [ 179688-29-0 ]
  • [ 183319-69-9 ]
Reference: [1] Patent: WO2011/76813, 2011, A1, . Location in patent: Page/Page column 19
[2] Patent: EP2348020, 2011, A1, . Location in patent: Page/Page column 11
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