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[ CAS No. 642-71-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 642-71-7
Chemical Structure| 642-71-7
Structure of 642-71-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 642-71-7 ]

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Product Citations

Product Details of [ 642-71-7 ]

CAS No. :642-71-7 MDL No. :MFCD00008389
Formula : C9H12O4 Boiling Point : -
Linear Structure Formula :C6H6O(OCH2)3 InChI Key :VTCDZPUMZAZMSB-UHFFFAOYSA-N
M.W : 184.19 Pubchem ID :69505
Synonyms :
3,4,5-Trimethoxyphenol;5-HYDROXY-1,2,3-TRIMETHOXYBENZENE
Chemical Name :3,4,5-Trimethoxyphenol

Calculated chemistry of [ 642-71-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.94
TPSA : 47.92 ?2

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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.41 mg/ml ; 0.00768 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.2 mg/ml ; 0.00651 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.21
Solubility : 1.15 mg/ml ; 0.00622 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 642-71-7 ]

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 [ 642-71-7 ]

* 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.

  • Downstream synthetic route of [ 642-71-7 ]

[ 642-71-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 6283-81-4 ]
  • [ 642-71-7 ]
  • [ 13180-02-4 ]
  • 2
  • [ 642-71-7 ]
  • [ 71486-53-8 ]
  • [ 86370-97-0 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 3 1,2,3,4-Tetrahydro-8,9,10-trimethoxy-5H-[1]benzopyrano[3,4-c]pyridin-5-one hydrochloride Prepared by the method described in Example 1 from 3,4,5-trimethoxyphenol (25 g, 0.14 moles) and <strong>[71486-53-8]methyl 4-oxo-3-piperidinecarboxylate hydrochloride</strong> (18.8 g, 0.097 moles). Recrystallization from dilute aqueous hydrochloric acid yielded the product (17.5 g) as the hydrochloride, mp 232°-234° C.
  • 3
  • [ 642-71-7 ]
  • [ 52022-77-2 ]
  • 1,2,3-Trimethoxy-5-[2-(3-nitro-phenyl)-ethoxy]-benzene [ No CAS ]
  • 4
  • [ 642-71-7 ]
  • [ 2896-67-5 ]
  • C17H20O6 [ No CAS ]
  • 5
  • [ 642-71-7 ]
  • [ 1835-65-0 ]
  • C44H44N2O16 [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In N,N-dimethyl-formamide; at 110℃; for 13h;Inert atmosphere; Under a nitrogen atmosphere, A-1 three-necked flask 1000ml (27mmol), potassium carbonate (407mmol), 3,4,5-trimethoxy phenol (A-15) (271mmol), put in DMF (150ml), 13 hours reaction is at 110 It was.Thereafter, by filtration, to remove the potassium carbonate.After evaporation of the solvent, AxisExtracted with Rorometan, washed with 10percent aqueous potassium hydroxide solution, dried over sodium sulfate.ItsAfter, the solvent was distilled off, column purification (dichloromethane: acetone = 10: 1) to be performedRi, to give compound A-16 (23mmol, 85percent)
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