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[ CAS No. 2495-35-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2495-35-4
Chemical Structure| 2495-35-4
Chemical Structure| 2495-35-4
Structure of 2495-35-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2495-35-4 ]

CAS No. :2495-35-4 MDL No. :MFCD00048147
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GCTPMLUUWLLESL-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :75617
Synonyms :

Calculated chemistry of [ 2495-35-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.64
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) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.449 mg/ml ; 0.00277 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.289 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.192 mg/ml ; 0.00118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 2495-35-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P280-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2495-35-4 ]

* 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 [ 2495-35-4 ]
  • Downstream synthetic route of [ 2495-35-4 ]

[ 2495-35-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2495-35-4 ]
  • [ 57060-86-3 ]
  • [ 27104-73-0 ]
Reference: [1] Synlett, 2009, # 1, p. 97 - 99
  • 2
  • [ 186581-53-3 ]
  • [ 2495-35-4 ]
  • [ 2409-87-2 ]
  • [ 4336-20-3 ]
  • [ 62638-06-6 ]
Reference: [1] Canadian Journal of Chemistry, 1980, vol. 58, p. 1144 - 1150
  • 3
  • [ 67-56-1 ]
  • [ 2495-35-4 ]
  • [ 52267-39-7 ]
  • [ 1621424-09-6 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 6, p. 3994 - 3997
  • 4
  • [ 2495-35-4 ]
  • [ 52267-39-7 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 6, p. 3994 - 3997
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