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[ CAS No. 66411-22-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 66411-22-1
Chemical Structure| 66411-22-1
Chemical Structure| 66411-22-1
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Product Details of [ 66411-22-1 ]

CAS No. :66411-22-1 MDL No. :MFCD09261180
Formula : C9H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :LKYLYFSTNNVQNS-UHFFFAOYSA-N
M.W : 195.17 Pubchem ID :21193470
Synonyms :

Calculated chemistry of [ 66411-22-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.68
TPSA : 81.78 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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 0.75
Log Po/w (MLOGP) : -1.01
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 0.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.86 mg/ml ; 0.0249 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 3.34 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 6.96 mg/ml ; 0.0356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 66411-22-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 66411-22-1 ]

* 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 [ 66411-22-1 ]
  • Downstream synthetic route of [ 66411-22-1 ]

[ 66411-22-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 66411-22-1 ]
  • [ 191024-16-5 ]
Reference: [1] Patent: US5929089, 1999, A,
[2] Patent: US6248757, 2001, B1,
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