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[ CAS No. 578-22-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 578-22-3
Chemical Structure| 578-22-3
Chemical Structure| 578-22-3
Structure of 578-22-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 578-22-3 ]

CAS No. :578-22-3 MDL No. :MFCD09833184
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZIOYQUNKXJQXQY-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :235188
Synonyms :

Calculated chemistry of [ 578-22-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.39
TPSA : 57.53 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.92
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.39 mg/ml ; 0.0091 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.809 mg/ml ; 0.00532 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.13 mg/ml ; 0.0272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 578-22-3 ]

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

Application In Synthesis of [ 578-22-3 ]

* 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 [ 578-22-3 ]
  • Downstream synthetic route of [ 578-22-3 ]

[ 578-22-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 578-22-3 ]
  • [ 77-78-1 ]
  • [ 3168-59-0 ]
Reference: [1] Arkivoc, 2011, vol. 2011, # 6, p. 29 - 44
[2] Canadian Journal of Research, Section B: Chemical Sciences, 1945, vol. 23, p. 17,23
  • 2
  • [ 578-22-3 ]
  • [ 788081-99-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 21, p. 8561 - 8578
[2] Tetrahedron, 2018, vol. 74, # 2, p. 224 - 239
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