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[ CAS No. 496-14-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 496-14-0
Chemical Structure| 496-14-0
Structure of 496-14-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 496-14-0 ]

CAS No. :496-14-0 MDL No. :MFCD00005932
Formula : C8H8O Boiling Point : -
Linear Structure Formula :- InChI Key :SFLGSKRGOWRGBR-UHFFFAOYSA-N
M.W : 120.15 Pubchem ID :10327
Synonyms :

Calculated chemistry of [ 496-14-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.34
TPSA : 9.23 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 1.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.19
Solubility : 0.781 mg/ml ; 0.0065 mol/l
Class : Soluble
Log S (Ali) : -1.57
Solubility : 3.22 mg/ml ; 0.0268 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.276 mg/ml ; 0.0023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 496-14-0 ]

Signal Word:Warning Class:
Precautionary Statements:P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501 UN#:
Hazard Statements:H302-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 496-14-0 ]

* 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 [ 496-14-0 ]
  • Downstream synthetic route of [ 496-14-0 ]

[ 496-14-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 496-14-0 ]
  • [ 61964-08-7 ]
Reference: [1] Patent: WO2005/37796, 2005, A1, . Location in patent: Page/Page column 174
[2] Patent: WO2006/2342, 2006, A1, . Location in patent: Page/Page column 136-137
[3] Patent: EP3287443, 2018, A1,
  • 2
  • [ 496-14-0 ]
  • [ 74-88-4 ]
  • [ 767-90-8 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 44, p. 8123 - 8126
[2] Journal of Organic Chemistry, 1996, vol. 61, # 15, p. 4913 - 4919
  • 3
  • [ 496-14-0 ]
  • [ 767-90-8 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 15, p. 4913 - 4919
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