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[ CAS No. 140-67-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 140-67-0
Chemical Structure| 140-67-0
Structure of 140-67-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 140-67-0 ]

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Product Details of [ 140-67-0 ]

CAS No. :140-67-0 MDL No. :MFCD00008653
Formula : C10H12O Boiling Point : No data available
Linear Structure Formula :CH3OC6H4CH2CHCH2 InChI Key :ZFMSMUAANRJZFM-UHFFFAOYSA-N
M.W : 148.20 Pubchem ID :8815
Synonyms :
Chemical Name :1-Allyl-4-methoxybenzene

Calculated chemistry of [ 140-67-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.04
TPSA : 9.23 ?2

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) : -4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.121 mg/ml ; 0.000817 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.0849 mg/ml ; 0.000573 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.0654 mg/ml ; 0.000442 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 140-67-0 ]

Signal Word:Warning Class:
Precautionary Statements:P301+P312+P330 UN#:
Hazard Statements:H302-H351-H361 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 140-67-0 ]

* 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.

  • Downstream synthetic route of [ 140-67-0 ]

[ 140-67-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 140-67-0 ]
  • [ 14437-03-7 ]
  • [ 1046834-56-3 ]
  • 2
  • [ 104-21-2 ]
  • [ 762-72-1 ]
  • [ 140-67-0 ]
  • 3
  • [ 140-67-0 ]
  • [ 147751-16-4 ]
  • [ 1239668-96-2 ]
  • 4
  • [ 140-67-0 ]
  • [ 570-02-5 ]
  • (E)-1,3,5-trimethoxy-2-(3-(4-methoxyphenyl)prop-1-en-1-yl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With palladium(II) trifluoroacetate; silver carbonate; In tetrahydrofuran; dimethyl sulfoxide; at 100℃; for 8h;Inert atmosphere; General procedure: To an oven-dried pressure tube were sequentially added aryl carboxylic acid 1 (0.2 mmol), olefin 2 (0.24 mmol), Pd(TFA)2 (3.33 mg, 5.0 mol%), Ag2CO3 (55.2 mg, 0.2 mmol), THF (2.0 mL) and DMSO (0.10 mL) under nitrogen at room temperature. After degassing three times, the reaction mixture was heated at 100 C for 8 h, and then was cooled to room temperature. Water (20.0 mL)was added, and the mixture was extracted with ethyl acetate (3 5.0 mL). The combined organic layer was washed with brine, dried over anhydrious Na2SO4, filtered and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluant: hexane/ethyl acetate) to give the pure target product.
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