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[ CAS No. 27561-62-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 27561-62-2
Chemical Structure| 27561-62-2
Chemical Structure| 27561-62-2
Structure of 27561-62-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27561-62-2 ]

CAS No. :27561-62-2 MDL No. :MFCD06798113
Formula : C11H20N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ZSZROXCAFYZNHE-UHFFFAOYSA-N
M.W : 196.29 Pubchem ID :3437502
Synonyms :

Calculated chemistry of [ 27561-62-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.49
TPSA : 32.34 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.4 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 7.4 mg/ml ; 0.0377 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 3.36 mg/ml ; 0.0171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 27561-62-2 ]

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 [ 27561-62-2 ]

* 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 [ 27561-62-2 ]
  • Downstream synthetic route of [ 27561-62-2 ]

[ 27561-62-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 98-89-5 ]
  • [ 27561-62-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 16, p. 3739 - 3743
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