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[ CAS No. 20431-81-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20431-81-6
Chemical Structure| 20431-81-6
Chemical Structure| 20431-81-6
Structure of 20431-81-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20431-81-6 ]

CAS No. :20431-81-6 MDL No. :MFCD08146577
Formula : C7H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 129.20 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 20431-81-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.61
TPSA : 32.26 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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.86
Solubility : 17.9 mg/ml ; 0.139 mol/l
Class : Very soluble
Log S (Ali) : -0.7
Solubility : 26.0 mg/ml ; 0.202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 15.8 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 20431-81-6 ]

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 [ 20431-81-6 ]

* 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 [ 20431-81-6 ]
  • Downstream synthetic route of [ 20431-81-6 ]

[ 20431-81-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 20431-81-6 ]
  • [ 68737-65-5 ]
Reference: [1] Journal of Chemical Research, 2013, vol. 37, # 4, p. 191 - 192
  • 2
  • [ 20431-81-6 ]
  • [ 61798-24-1 ]
Reference: [1] Journal of Chemical Research, 2013, vol. 37, # 4, p. 191 - 192
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