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[ CAS No. 97-54-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 97-54-1
Chemical Structure| 97-54-1
Chemical Structure| 97-54-1
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Quality Control of [ 97-54-1 ]

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Product Details of [ 97-54-1 ]

CAS No. :97-54-1 MDL No. :MFCD00009285
Formula : C10H12O2 Boiling Point : -
Linear Structure Formula :CH3CHCHC6H3(OH)OCH3 InChI Key :BJIOGJUNALELMI-ONEGZZNKSA-N
M.W : 164.20 Pubchem ID :853433
Synonyms :
4-Propenylguaiacol
Chemical Name :2-Methoxy-4-(prop-1-en-1-yl)phenol

Calculated chemistry of [ 97-54-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.86
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) : -5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.16 mg/ml ; 0.000974 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.0778 mg/ml ; 0.000474 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.627 mg/ml ; 0.00382 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 97-54-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P272-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P333+P313-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302+H312-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 97-54-1 ]

* 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 [ 97-54-1 ]
  • Downstream synthetic route of [ 97-54-1 ]

[ 97-54-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 97-54-1 ]
  • [ 97-53-0 ]
Reference: [1] ChemCatChem, 2013, vol. 5, # 10, p. 2848 - 2851
  • 2
  • [ 97-54-1 ]
  • [ 97-53-0 ]
  • [ 2503-46-0 ]
  • [ 24762-60-5 ]
  • [ 121-33-5 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 18, p. 4423 - 4434
  • 3
  • [ 97-54-1 ]
  • [ 100-39-0 ]
  • [ 120-11-6 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 3, p. 1367 - 1370
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