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[ CAS No. 106748-24-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 106748-24-7
Chemical Structure| 106748-24-7
Chemical Structure| 106748-24-7
Structure of 106748-24-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 106748-24-7 ]

CAS No. :106748-24-7 MDL No. :MFCD06245500
Formula : C9H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MNDFXDXRMYURMC-UHFFFAOYSA-N
M.W : 179.17 Pubchem ID :184711
Synonyms :

Calculated chemistry of [ 106748-24-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.82
TPSA : 69.39 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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.6 mg/ml ; 0.0145 mol/l
Class : Very soluble
Log S (Ali) : -2.23
Solubility : 1.05 mg/ml ; 0.00585 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.55 mg/ml ; 0.00867 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 106748-24-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 106748-24-7 ]

* 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 [ 106748-24-7 ]
  • Downstream synthetic route of [ 106748-24-7 ]

[ 106748-24-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 925159-45-1 ]
  • [ 4481-28-1 ]
  • [ 106748-24-7 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 37, p. 4815 - 4818
  • 2
  • [ 106748-24-7 ]
  • [ 4481-28-1 ]
Reference: [1] Chemische Berichte, 1910, vol. 43, p. 3474
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