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[ CAS No. 69557-34-2 ]

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3d Animation Molecule Structure of 69557-34-2
Chemical Structure| 69557-34-2
Chemical Structure| 69557-34-2
Structure of 69557-34-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69557-34-2 ]

CAS No. :69557-34-2 MDL No. :MFCD12796097
Formula : C8H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DZYMZVGPERHWSO-ZCFIWIBFSA-N
M.W :159.23 Pubchem ID :11105645
Synonyms :

Calculated chemistry of [ 69557-34-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.3
TPSA : 52.32 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 0.66
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 6.32 mg/ml ; 0.0397 mol/l
Class : Very soluble
Log S (Ali) : -2.03
Solubility : 1.49 mg/ml ; 0.00933 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.25
Solubility : 8.97 mg/ml ; 0.0564 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 69557-34-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319-H227 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69557-34-2 ]

* 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 [ 69557-34-2 ]
  • Downstream synthetic route of [ 69557-34-2 ]

[ 69557-34-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 69557-34-2 ]
  • [ 62965-35-9 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 22, p. 11229 - 11237
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