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[ CAS No. 936130-82-4 ] {[proInfo.proName]}

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Chemical Structure| 936130-82-4
Chemical Structure| 936130-82-4
Structure of 936130-82-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 936130-82-4 ]

CAS No. :936130-82-4 MDL No. :MFCD02179141
Formula : C13H18ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RBOHZKFJKGYRPA-UHFFFAOYSA-N
M.W : 255.74 Pubchem ID :42614593
Synonyms :

Calculated chemistry of [ 936130-82-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.48
TPSA : 38.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0744 mg/ml ; 0.000291 mol/l
Class : Soluble
Log S (Ali) : -3.73
Solubility : 0.0478 mg/ml ; 0.000187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0522 mg/ml ; 0.000204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.53

Safety of [ 936130-82-4 ]

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

Application In Synthesis of [ 936130-82-4 ]

* 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 [ 936130-82-4 ]
  • Downstream synthetic route of [ 936130-82-4 ]

[ 936130-82-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 106047-17-0 ]
  • [ 936130-82-4 ]
Reference: [1] Patent: EP3190113, 2017, A1, . Location in patent: Paragraph 0101
[2] Patent: TWI558709, 2016, B, . Location in patent: Page/Page column 50; 51
  • 2
  • [ 355379-05-4 ]
  • [ 936130-82-4 ]
Reference: [1] Patent: WO2008/59214, 2008, A1, . Location in patent: Page/Page column 164
  • 3
  • [ 1120-87-2 ]
  • [ 936130-82-4 ]
Reference: [1] Patent: TWI558709, 2016, B,
  • 4
  • [ 99768-12-4 ]
  • [ 936130-82-4 ]
Reference: [1] Patent: TWI558709, 2016, B,
  • 5
  • [ 1120-87-2 ]
  • [ 99768-12-4 ]
  • [ 936130-82-4 ]
Reference: [1] Patent: EP3190113, 2017, A1,
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