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[ CAS No. 61350-65-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 61350-65-0
Chemical Structure| 61350-65-0
Chemical Structure| 61350-65-0
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Product Details of [ 61350-65-0 ]

CAS No. :61350-65-0 MDL No. :MFCD11505916
Formula : C6H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 129.16 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 61350-65-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.33
TPSA : 49.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : -2.43
Log Po/w (WLOGP) : -0.17
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.48
Consensus Log Po/w : -0.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.02
Solubility : 1360.0 mg/ml ; 10.5 mol/l
Class : Highly soluble
Log S (Ali) : 1.93
Solubility : 11100.0 mg/ml ; 86.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.55
Solubility : 36.4 mg/ml ; 0.282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 61350-65-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61350-65-0 ]

* 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 [ 61350-65-0 ]
  • Downstream synthetic route of [ 61350-65-0 ]

[ 61350-65-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 61350-64-9 ]
  • [ 61350-65-0 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 13, p. 5155 - 5158
  • 2
  • [ 121378-50-5 ]
  • [ 61350-65-0 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1989, vol. 322, p. 99 - 103
  • 3
  • [ 121378-48-1 ]
  • [ 61350-65-0 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1989, vol. 322, p. 99 - 103
  • 4
  • [ 121378-46-9 ]
  • [ 61350-65-0 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1989, vol. 322, p. 99 - 103
  • 5
  • [ 201039-13-6 ]
  • [ 61350-65-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 2011, vol. 46, # 8, p. 3455 - 3461
  • 6
  • [ 24424-99-5 ]
  • [ 61350-65-0 ]
  • [ 101555-60-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2011, vol. 46, # 8, p. 3455 - 3461
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