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[ CAS No. 702-23-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 702-23-8
Chemical Structure| 702-23-8
Chemical Structure| 702-23-8
Structure of 702-23-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 702-23-8 ]

CAS No. :702-23-8 MDL No. :
Formula : C9H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AUWDOZOUJWEPBA-UHFFFAOYSA-N
M.W : 152.19 Pubchem ID :69705
Synonyms :
p-Methoxyphenylethanol
Chemical Name :2-(4-Methoxyphenyl)ethanol

Calculated chemistry of [ 702-23-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.87
TPSA : 29.46 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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 5.26 mg/ml ; 0.0345 mol/l
Class : Very soluble
Log S (Ali) : -0.95
Solubility : 17.1 mg/ml ; 0.113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.276 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 702-23-8 ]

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

Application In Synthesis of [ 702-23-8 ]

* 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 [ 702-23-8 ]
  • Downstream synthetic route of [ 702-23-8 ]

[ 702-23-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 702-23-8 ]
  • [ 501-94-0 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4081,4082
  • 2
  • [ 75-21-8 ]
  • [ 7446-70-0 ]
  • [ 100-66-3 ]
  • [ 5020-41-7 ]
  • [ 7417-18-7 ]
  • [ 702-23-8 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1946, vol. 223, p. 403[2] Bulletin de la Societe Chimique de France, 1948, p. 818,821
  • 3
  • [ 75-21-8 ]
  • [ 7446-70-0 ]
  • [ 100-66-3 ]
  • [ 5020-41-7 ]
  • [ 7417-18-7 ]
  • [ 702-23-8 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1946, vol. 223, p. 403[2] Bulletin de la Societe Chimique de France, 1948, p. 818,821
  • 4
  • [ 702-23-8 ]
  • [ 52244-70-9 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 5
  • [ 702-23-8 ]
  • [ 31825-29-3 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 1, p. 127 - 132
  • 6
  • [ 702-23-8 ]
  • [ 4521-28-2 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
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