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[ CAS No. 1180112-41-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1180112-41-7
Chemical Structure| 1180112-41-7
Chemical Structure| 1180112-41-7
Structure of 1180112-41-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1180112-41-7 ]

CAS No. :1180112-41-7 MDL No. :MFCD14581195
Formula : C12H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JXQPSCYGAWSTQP-UHFFFAOYSA-N
M.W : 226.32 Pubchem ID :56962134
Synonyms :

Calculated chemistry of [ 1180112-41-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.85
TPSA : 41.57 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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 3.63 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 4.96 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.79 mg/ml ; 0.00789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.72

Safety of [ 1180112-41-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1180112-41-7 ]

* 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 [ 1180112-41-7 ]
  • Downstream synthetic route of [ 1180112-41-7 ]

[ 1180112-41-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1189-71-5 ]
  • [ 159635-49-1 ]
  • [ 1180112-41-7 ]
Reference: [1] Patent: WO2017/216726, 2017, A1, . Location in patent: Page/Page column 587
  • 2
  • [ 392331-78-1 ]
  • [ 1180112-41-7 ]
Reference: [1] Patent: WO2010/75273, 2010, A1, . Location in patent: Page/Page column 105
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