Home Cart 0 Sign in  

[ CAS No. 498-00-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 498-00-0
Chemical Structure| 498-00-0
Structure of 498-00-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 498-00-0 ]

Related Doc. of [ 498-00-0 ]

Alternatived Products of [ 498-00-0 ]

Product Details of [ 498-00-0 ]

CAS No. :498-00-0 MDL No. :MFCD00004659
Formula : C8H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZENOXNGFMSCLLL-UHFFFAOYSA-N
M.W : 154.16 Pubchem ID :62348
Synonyms :
p-(Hydroxymethyl)guaiacol;Vanillin alcohol;4-Hydroxy-3-methoxybenzenemethanol;3-Methoxy-4-hydroxybenzyl alcohol;Vanillic alcohol;4-Hydroxy-3-methoxybenzyl alcohol

Calculated chemistry of [ 498-00-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.08
TPSA : 49.69 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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : -0.02
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.05
Solubility : 13.6 mg/ml ; 0.0881 mol/l
Class : Very soluble
Log S (Ali) : -0.57
Solubility : 41.1 mg/ml ; 0.267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 2.65 mg/ml ; 0.0172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 498-00-0 ]

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 [ 498-00-0 ]

* 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 [ 498-00-0 ]
  • Downstream synthetic route of [ 498-00-0 ]

[ 498-00-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 495-76-1 ]
  • [ 4383-06-6 ]
  • [ 498-00-0 ]
Reference: [1] Heterocycles, 1983, vol. 20, # 11, p. 2237 - 2238
  • 2
  • [ 498-00-0 ]
  • [ 3251-56-7 ]
  • [ 6635-20-7 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, # 10, p. 1845 - 1850[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 10, p. 2124 - 2130
  • 3
  • [ 498-00-0 ]
  • [ 27113-22-0 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 48, p. 7295 - 7299
  • 4
  • [ 498-00-0 ]
  • [ 6971-51-3 ]
Reference: [1] Organic Letters, 2001, vol. 3, # 17, p. 2769 - 2770
  • 5
  • [ 498-00-0 ]
  • [ 2092-49-1 ]
  • [ 3626-48-0 ]
  • [ 121-33-5 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2009, vol. 57, # 18, p. 8357 - 8365
  • 6
  • [ 498-00-0 ]
  • [ 2444-46-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2014, vol. 356, # 9, p. 2113 - 2118
[2] Advanced Synthesis and Catalysis, 2014, vol. 356, # 9, p. 2113 - 2118
[3] Advanced Synthesis and Catalysis, 2014, vol. 356, # 9, p. 2113 - 2118
[4] Advanced Synthesis and Catalysis, 2014, vol. 356, # 9, p. 2113 - 2118
[5] Patent: WO2015/144902, 2015, A1,
[6] Patent: WO2015/144902, 2015, A1,
  • 7
  • [ 64-17-5 ]
  • [ 498-00-0 ]
  • [ 13184-86-6 ]
Reference: [1] Patent: US6362378, 2002, B1, . Location in patent: Example 2
  • 8
  • [ 498-00-0 ]
  • [ 13184-86-6 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1955, vol. 9, p. 319,332
  • 9
  • [ 498-00-0 ]
  • [ 1700-29-4 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1979, vol. 68, # 3, p. 283 - 288
  • 10
  • [ 498-00-0 ]
  • [ 1477-68-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 14, p. 3369 - 3373
  • 11
  • [ 498-00-0 ]
  • [ 71-36-3 ]
  • [ 82654-98-6 ]
YieldReaction ConditionsOperation in experiment
83% at 80℃; for 3 h; Green chemistry General procedure: Sulfated tungstate (10 wtpercent) was added to a mixture of p-methoxybenzyl alcohol (1 g, 7.25 mmol) and n-butanol (1.34 g, 18.11 mmol), and the reaction mixture was stirred at 80 °C for 1 h. The progress of the reaction was monitored by thin-layer chromatography (TLC). After completion of the reaction, the reaction mixture was diluted with EtOAc (15 ml) and filtered to recover the catalyst. The organic layer was concentrated under reduced pressure, and the residue obtained was purified by chromatography on silica gel (60–120) with n-hexane–EtOAc (90:10) as eluent to get pure p-methoxybenzyl ether as a colorless oil.
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 1-2, p. 298 - 300
[2] Green Chemistry, 2012, vol. 14, # 3, p. 610 - 613
[3] Synthetic Communications, 2016, vol. 46, # 23, p. 1893 - 1901
Same Skeleton Products
Historical Records