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[ CAS No. 141774-61-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 141774-61-0
Chemical Structure| 141774-61-0
Chemical Structure| 141774-61-0
Structure of 141774-61-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141774-61-0 ]

CAS No. :141774-61-0 MDL No. :MFCD02181068
Formula : C11H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DIRUVVRMWMDZAE-UHFFFAOYSA-N
M.W : 214.31 Pubchem ID :2756031
Synonyms :

Calculated chemistry of [ 141774-61-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 64.11
TPSA : 50.36 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.84
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.73
Solubility : 4.02 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (Ali) : -2.07
Solubility : 1.82 mg/ml ; 0.00847 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.757 mg/ml ; 0.00353 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.74

Safety of [ 141774-61-0 ]

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 [ 141774-61-0 ]

* 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 [ 141774-61-0 ]
  • Downstream synthetic route of [ 141774-61-0 ]

[ 141774-61-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 134807-28-6 ]
  • [ 141774-61-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2928 - 2931
[2] Patent: US5189046, 1993, A,
  • 2
  • [ 3731-51-9 ]
  • [ 141774-61-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2928 - 2931
  • 3
  • [ 24424-99-5 ]
  • [ 141774-61-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2928 - 2931
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