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[ CAS No. 70526-06-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 70526-06-6
Chemical Structure| 70526-06-6
Chemical Structure| 70526-06-6
Structure of 70526-06-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 70526-06-6 ]

CAS No. :70526-06-6 MDL No. :MFCD02081922
Formula : C10H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MSOQKPXSIHLODG-HJWRWDBZSA-N
M.W : 183.25 Pubchem ID :736204
Synonyms :

Calculated chemistry of [ 70526-06-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.7
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.69
TPSA : 29.54 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.98 mg/ml ; 0.0162 mol/l
Class : Very soluble
Log S (Ali) : -1.95
Solubility : 2.08 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.28
Solubility : 9.53 mg/ml ; 0.052 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 70526-06-6 ]

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

Application In Synthesis of [ 70526-06-6 ]

* 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 [ 70526-06-6 ]
  • Downstream synthetic route of [ 70526-06-6 ]

[ 70526-06-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 70526-06-6 ]
  • [ 60-34-4 ]
  • [ 2749-59-9 ]
Reference: [1] Anales de Quimica, 1995, vol. 91, # 3-4, p. 284 - 289
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