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[ CAS No. 896103-62-1 ] {[proInfo.proName]}

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Chemical Structure| 896103-62-1
Chemical Structure| 896103-62-1
Structure of 896103-62-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 896103-62-1 ]

CAS No. :896103-62-1 MDL No. :MFCD14584451
Formula : C13H26N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PAWONGOVVNXTDP-UHFFFAOYSA-N
M.W : 242.36 Pubchem ID :46835695
Synonyms :

Calculated chemistry of [ 896103-62-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.82
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.22
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 2.07 mg/ml ; 0.00855 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.3 mg/ml ; 0.00535 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.717 mg/ml ; 0.00296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 896103-62-1 ]

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 [ 896103-62-1 ]

* 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 [ 896103-62-1 ]
  • Downstream synthetic route of [ 896103-62-1 ]

[ 896103-62-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 142374-19-4 ]
  • [ 74-89-5 ]
  • [ 896103-62-1 ]
Reference: [1] Patent: WO2006/67531, 2006, A1, . Location in patent: Page/Page column 16-17
[2] Patent: WO2007/3960, 2007, A1, . Location in patent: Page/Page column 62
  • 2
  • [ 146093-46-1 ]
  • [ 896103-62-1 ]
Reference: [1] Patent: US2014/171403, 2014, A1, . Location in patent: Page/Page column
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