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[ CAS No. 5703-26-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5703-26-4
Chemical Structure| 5703-26-4
Chemical Structure| 5703-26-4
Structure of 5703-26-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5703-26-4 ]

CAS No. :5703-26-4 MDL No. :MFCD02261769
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NRIVMXXOUOBRAG-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :79782
Synonyms :

Calculated chemistry of [ 5703-26-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.91
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.14 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.38 mg/ml ; 0.0291 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.208 mg/ml ; 0.00138 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5703-26-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5703-26-4 ]

* 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 [ 5703-26-4 ]
  • Downstream synthetic route of [ 5703-26-4 ]

[ 5703-26-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5703-26-4 ]
  • [ 52244-70-9 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 2
  • [ 5703-26-4 ]
  • [ 4521-28-2 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
[2] RSC Advances, 2014, vol. 4, # 47, p. 24619 - 24634
[3] RSC Advances, 2014, vol. 4, # 47, p. 24619 - 24634
  • 3
  • [ 5703-26-4 ]
  • [ 39878-65-4 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 37, p. 11295 - 11308
  • 4
  • [ 5703-26-4 ]
  • [ 32136-81-5 ]
Reference: [1] Journal fur Praktische Chemie - Chemiker - Zeitung, 1996, vol. 338, # 8, p. 706 - 710
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