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[ CAS No. 18979-61-8 ] {[proInfo.proName]}

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Chemical Structure| 18979-61-8
Chemical Structure| 18979-61-8
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Product Details of [ 18979-61-8 ]

CAS No. :18979-61-8 MDL No. :MFCD01684800
Formula : C10H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CSHZYWUPJWVTMQ-UHFFFAOYSA-N
M.W : 166.22 Pubchem ID :205912
Synonyms :
Butylresorcinol;Rucinol;4-n-Butylresorcinol
Chemical Name :4-Butylbenzene-1,3-diol

Calculated chemistry of [ 18979-61-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.88
TPSA : 40.46 ?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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.484 mg/ml ; 0.00291 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.229 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.24 mg/ml ; 0.00144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 18979-61-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 18979-61-8 ]

* 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 [ 18979-61-8 ]

[ 18979-61-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 693-67-4 ]
  • [ 18979-61-8 ]
  • 1-butyl-2,4-bis-undecyloxy-benzene [ No CAS ]
  • 2
  • [ 617-48-1 ]
  • [ 18979-61-8 ]
  • [ 163893-45-6 ]
  • 3
  • [ 460-19-5 ]
  • [ 18979-61-8 ]
  • 5,5'-Dibutyl-2,4,2',4'-tetrahydroxy-benzil [ No CAS ]
  • 4
  • [ 75456-97-2 ]
  • [ 18979-61-8 ]
  • 6-butyl-7-hydroxy-4-methyl-3-(2,2,2-trichloro-1-hydroxy-ethyl)-coumarin [ No CAS ]
  • 5
  • [ 18979-61-8 ]
  • [ 51754-69-9 ]
  • 6
  • [ 18979-61-8 ]
  • 5-amino-2-butylphenol [ No CAS ]
  • 8
  • [ 18979-61-8 ]
  • 4-bromo-6-butyl-resorcinol [ No CAS ]
  • 9
  • [ 18979-61-8 ]
  • [ 55605-58-8 ]
  • 10
  • [ 4390-92-5 ]
  • [ 18979-61-8 ]
YieldReaction ConditionsOperation in experiment
87% With palladium 10% on activated carbon; hydrogen; In methanol; at 80℃; under 11251.1 Torr;Autoclave; 1.0L autoclave was added 90.1g (0.5mol) 4- butyryl resorcinol, was added 500ml methanol, 10percent wet Pd / C (20.0g), was heated to 80 , introducing hydrogen pressure of 1.5MPa , GC track to complete the reaction.The reaction was filtered recovered Pd / C, the filtrate was concentrated to give a pale red oily liquid, methylene chloride and n-hexane to give 72.3g 4- recrystallized butyl resorcinol, GC> 99.0percent, 87.0percent yield, two steps The total yield of 77.6percent.
601 g With triethylsilane; trifluoroacetic acid; at 0 - 60℃;Green chemistry; (2) 4-n-butyryl resorcinol (724 g, 4.02 mol) was dissolved in trifluoroacetic acid (2.29 kg, 20.1 mol),The ice water bath was cooled to 0 ° C, and triethylsilane (1.4 kg, 12.06 mol) was added dropwise. After the addition, the reaction solution was heated to 60 ° C and stirred.overnight. After the reaction of the raw materials is completed, the reaction solution is poured into water and quenched, and the mixture is stirred and allowed to stand for separation. The organic layer is ethyl acetate.The organic layer was washed with brine, dried over anhydrous sodium sulfate TheThe crude product was recrystallized from n-hexane and dichloromethane.4-n-butylresorcinol (601 g, Figure 2, GC: 99.9percent),The total yield was 79.6percent.
  • 11
  • [ 18979-61-8 ]
  • [ 108-24-7 ]
  • [ 64-19-7 ]
  • Essigsaeure-(3-hydroxy-4-butyl-phenylester) [ No CAS ]
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