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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 Details of [ 642-71-7 ]

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

Calculated chemistry of [ 642-71-7 ]

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 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) : -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.

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

[ 642-71-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 642-71-7 ]
  • [ 480-11-5 ]
Reference: [1] Chemical and pharmaceutical bulletin, 2003, vol. 51, # 3, p. 339 - 340
[2] Chemical and pharmaceutical bulletin, 2003, vol. 51, # 3, p. 339 - 340
[3] Chemical and pharmaceutical bulletin, 2003, vol. 51, # 3, p. 339 - 340
[4] Chemical and pharmaceutical bulletin, 2003, vol. 51, # 3, p. 339 - 340
[5] Chemistry and Biodiversity, 2015, vol. 12, # 2, p. 259 - 272
  • 2
  • [ 642-71-7 ]
  • [ 6443-69-2 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 73, p. 10180 - 10183
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