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[ CAS No. 1611-56-9 ] {[proInfo.proName]}

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Chemical Structure| 1611-56-9
Chemical Structure| 1611-56-9
Structure of 1611-56-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1611-56-9 ]

CAS No. :1611-56-9 MDL No. :MFCD00004752
Formula : C11H23BrO Boiling Point : -
Linear Structure Formula :- InChI Key :XFGANBYCJWQYBI-UHFFFAOYSA-N
M.W : 251.20 Pubchem ID :74163
Synonyms :
Chemical Name :11-Bromoundecan-1-ol

Calculated chemistry of [ 1611-56-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 10
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.02
TPSA : 20.23 ?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) : -4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.4
Log Po/w (XLOGP3) : 4.71
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 3.55
Log Po/w (SILICOS-IT) : 4.07
Consensus Log Po/w : 3.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0496 mg/ml ; 0.000197 mol/l
Class : Soluble
Log S (Ali) : -4.86
Solubility : 0.00344 mg/ml ; 0.0000137 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.0061 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.08

Safety of [ 1611-56-9 ]

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 [ 1611-56-9 ]

* 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 [ 1611-56-9 ]

[ 1611-56-9 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1611-56-9 ]
  • [ 105-53-3 ]
  • [ 15462-16-5 ]
  • 2
  • [ 1611-56-9 ]
  • [ 116754-58-6 ]
  • 3
  • [ 1611-56-9 ]
  • [ 67107-87-3 ]
  • 4
  • [ 1611-56-9 ]
  • [ 136-77-6 ]
  • 3-(11-bromoundecyloxy)-4-hexylphenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; at 0 - 20℃;Inert atmosphere; General procedure: To a solution of the appropriate alkyl-resorcinol (1.0 mmol, olivetol, 5-(2-methyloctan-2-yl)resorcinol or 4-hexylresorcinol) in dry THF was added triphenylphosphine (1.1 mmol), under stirring and nitrogen atmosphere. The reaction was cooled to 0 C and a solution of DEAD (1.1 mmol) in dry THF was subsequently added dropwise. The reaction was allowed to equilibrate to room temperature and the yellow coloured solution was stirred overnight. After concentration of THF, the crude material was diluted with ethylacetate and washed first with saturated ammonium chloride solution and then brine. The organic layer was dried, filtered and concentrated to give a crude product purified by flash chromatography on silica gel.
  • 5
  • [ 1611-56-9 ]
  • [ 136-77-6 ]
  • 5-(11-bromoundecyloxy)-2-hexylphenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; at 0 - 20℃;Inert atmosphere; General procedure: To a solution of the appropriate alkyl-resorcinol (1.0 mmol, olivetol, 5-(2-methyloctan-2-yl)resorcinol or 4-hexylresorcinol) in dry THF was added triphenylphosphine (1.1 mmol), under stirring and nitrogen atmosphere. The reaction was cooled to 0 C and a solution of DEAD (1.1 mmol) in dry THF was subsequently added dropwise. The reaction was allowed to equilibrate to room temperature and the yellow coloured solution was stirred overnight. After concentration of THF, the crude material was diluted with ethylacetate and washed first with saturated ammonium chloride solution and then brine. The organic layer was dried, filtered and concentrated to give a crude product purified by flash chromatography on silica gel.
  • 6
  • [ 1611-56-9 ]
  • [ 56469-10-4 ]
  • 3-(11-bromoundecyloxy)-5-(2-methyloctan-2-yl)phenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; at 0 - 20℃;Inert atmosphere; General procedure: To a solution of the appropriate alkyl-resorcinol (1.0 mmol, olivetol, 5-(2-methyloctan-2-yl)resorcinol or 4-hexylresorcinol) in dry THF was added triphenylphosphine (1.1 mmol), under stirring and nitrogen atmosphere. The reaction was cooled to 0 C and a solution of DEAD (1.1 mmol) in dry THF was subsequently added dropwise. The reaction was allowed to equilibrate to room temperature and the yellow coloured solution was stirred overnight. After concentration of THF, the crude material was diluted with ethylacetate and washed first with saturated ammonium chloride solution and then brine. The organic layer was dried, filtered and concentrated to give a crude product purified by flash chromatography on silica gel.
  • 7
  • sodium diethylmalonate [ No CAS ]
  • [ 1611-56-9 ]
  • [ 15462-16-5 ]
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