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[ CAS No. 136-77-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 136-77-6
Chemical Structure| 136-77-6
Structure of 136-77-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 136-77-6 ]

CAS No. :136-77-6 MDL No. :MFCD00002284
Formula : C12H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WFJIVOKAWHGMBH-UHFFFAOYSA-N
M.W : 194.27 Pubchem ID :3610
Synonyms :
4-Hexylresorcinol;NSC 1570;Ascaryl;Ascarinol;Ascaricid;p-Hexylresorcinol;4-n-Hexylresorcinol

Calculated chemistry of [ 136-77-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.49
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 3.45
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.121 mg/ml ; 0.000624 mol/l
Class : Soluble
Log S (Ali) : -3.98
Solubility : 0.0203 mg/ml ; 0.000104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0423 mg/ml ; 0.000218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 136-77-6 ]

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 [ 136-77-6 ]

* 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 [ 136-77-6 ]
  • Downstream synthetic route of [ 136-77-6 ]

[ 136-77-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 3144-54-5 ]
  • [ 136-77-6 ]
YieldReaction ConditionsOperation in experiment
86.2% With palladium 10% on activated carbon; hydrogen In methanol at 80℃; Autoclave In a 1.0 L autoclave, 104.1 g (0.5 mol) of 4-hexanoylresorcinol was added.Add 500ml of methanol,10percent wet Pd/C (20.0 g),Heated to 80 °C,Hydrogen gas was introduced at a pressure of 1.5 MPa and the GC was followed until the end of the reaction.The reaction solution was filtered to recover Pd/C, and the filtrate was concentrated to a light brown-red oily liquid.Recrystallization from dichloromethane and n-hexane gave 83.7 g of 4-hexyl resorcinol,GC>99.0percent, yield 86.2percent, total yield 77.5percent over two steps.
Reference: [1] Patent: CN107805186, 2018, A, . Location in patent: Paragraph 0032; 0033; 0034; 0038
[2] Agricultural and Biological Chemistry, 1985, vol. 49, # 5, p. 1327 - 1334
[3] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 2001, vol. 365, p. 107 - 115
[4] Patent: US2006/129002, 2006, A1, . Location in patent: Page/Page column 3
[5] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 5, p. 1596 - 1607
[6] Patent: WO2008/153629, 2008, A1, . Location in patent: Page/Page column 19-21
  • 2
  • [ 95-48-7 ]
  • [ 108-46-3 ]
  • [ 111-27-3 ]
  • [ 136-77-6 ]
Reference: [1] Patent: US4108909, 1978, A,
  • 3
  • [ 108-46-3 ]
  • [ 136-77-6 ]
Reference: [1] Journal of the American Chemical Society, 1937, vol. 59, p. 104
[2] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 5, p. 1596 - 1607
  • 4
  • [ 34686-76-5 ]
  • [ 136-77-6 ]
Reference: [1] Journal of the American Chemical Society, 1937, vol. 59, p. 104
  • 5
  • [ 142-61-0 ]
  • [ 136-77-6 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 2001, vol. 365, p. 107 - 115
[2] Agricultural and Biological Chemistry, 1985, vol. 49, # 5, p. 1327 - 1334
  • 6
  • [ 142-62-1 ]
  • [ 136-77-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 5, p. 1596 - 1607
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