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[ CAS No. 60758-86-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 60758-86-3
Chemical Structure| 60758-86-3
Chemical Structure| 60758-86-3
Structure of 60758-86-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60758-86-3 ]

CAS No. :60758-86-3 MDL No. :MFCD02256160
Formula : C10H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XTIINWPNAMHVDG-UHFFFAOYSA-N
M.W : 177.20 Pubchem ID :3934769
Synonyms :

Calculated chemistry of [ 60758-86-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.95
TPSA : 42.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.945 mg/ml ; 0.00533 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.706 mg/ml ; 0.00398 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.128 mg/ml ; 0.000723 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 60758-86-3 ]

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

Application In Synthesis of [ 60758-86-3 ]

* 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 [ 60758-86-3 ]
  • Downstream synthetic route of [ 60758-86-3 ]

[ 60758-86-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 60758-86-3 ]
  • [ 608141-43-1 ]
Reference: [1] Patent: US2013/217919, 2013, A1,
[2] Patent: WO2016/189486, 2016, A1,
  • 2
  • [ 60758-86-3 ]
  • [ 608141-42-0 ]
Reference: [1] Patent: US2013/217918, 2013, A1,
[2] Patent: US2013/217919, 2013, A1,
[3] Patent: US2014/81032, 2014, A1,
[4] Patent: WO2016/199031, 2016, A1,
[5] Patent: WO2016/199031, 2016, A1,
[6] Patent: CN106866493, 2017, A,
  • 3
  • [ 60758-86-3 ]
  • [ 608141-42-0 ]
  • [ 608142-27-4 ]
Reference: [1] Patent: US2013/217919, 2013, A1,
[2] Patent: WO2017/179065, 2017, A1,
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