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[ CAS No. 135065-70-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 135065-70-2
Chemical Structure| 135065-70-2
Chemical Structure| 135065-70-2
Structure of 135065-70-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 135065-70-2 ]

CAS No. :135065-70-2 MDL No. :MFCD24395785
Formula : C12H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LMONFJPVVMPUTF-GFCCVEGCSA-N
M.W :207.27 Pubchem ID :13670020
Synonyms :

Calculated chemistry of [ 135065-70-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.22
TPSA : 30.49 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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 4.27 mg/ml ; 0.0206 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 17.9 mg/ml ; 0.0865 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0493 mg/ml ; 0.000238 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 135065-70-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 135065-70-2 ]

* 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 [ 135065-70-2 ]
  • Downstream synthetic route of [ 135065-70-2 ]

[ 135065-70-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 135065-70-2 ]
  • [ 135065-71-3 ]
Reference: [1] Heterocycles, 1993, vol. 35, # 1, p. 105 - 109
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 16, p. 4836 - 4843
[3] Patent: WO2016/91776, 2016, A1,
[4] European Journal of Medicinal Chemistry, 2017, vol. 127, p. 757 - 770
[5] Patent: WO2007/117560, 2007, A2,
[6] Patent: WO2007/117557, 2007, A2,
[7] Patent: WO2008/124582, 2008, A1,
  • 2
  • [ 135065-70-2 ]
  • [ 884512-77-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 16, p. 4836 - 4843
[2] Patent: WO2007/117560, 2007, A2,
[3] Patent: WO2007/117557, 2007, A2,
[4] Patent: WO2008/124582, 2008, A1,
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