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[ CAS No. 145240-28-4 ] {[proInfo.proName]}

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Chemical Structure| 145240-28-4
Chemical Structure| 145240-28-4
Structure of 145240-28-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 145240-28-4 ]

CAS No. :145240-28-4 MDL No. :MFCD02093926
Formula : C10H15BO2 Boiling Point : -
Linear Structure Formula :CH3CH2CH2CH2C6H4B(OH)2 InChI Key :UGZUUTHZEATQAM-UHFFFAOYSA-N
M.W : 178.04 Pubchem ID :4100860
Synonyms :

Calculated chemistry of [ 145240-28-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.65
TPSA : 40.46 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) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.333 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.109 mg/ml ; 0.000612 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.231 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 145240-28-4 ]

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 [ 145240-28-4 ]

* 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 [ 145240-28-4 ]
  • Downstream synthetic route of [ 145240-28-4 ]

[ 145240-28-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 121-43-7 ]
  • [ 41492-05-1 ]
  • [ 145240-28-4 ]
YieldReaction ConditionsOperation in experiment
38% With hydrogenchloride; n-butyllithium In tetrahydrofuran; hexane A.
4-Butyl-phenylboronic acid
To a solution of 1-bromo-4-butylbenzene (6.24 g, 29.3 mmol) in tetrahydrofuran (32 mL) and ether (96 mL) at -78° C., n-butyllithium (1.6M in hexane, 21.9 mL, 35.1 mmol) was added dropwise.
The mixture was stirred at -78° C. for 30 minutes and was added over 20 minutes to a solution of trimethyl borate (6.1 g, 58.6 mmol) in ether (64 mL) at -78° C.
The mixture was stirred at -78° C. for 30 minutes and at room temperature overnight. 10percent aqueous hydrochloric acid (150 mL) was added, the mixture was shaken for 10 minutes, the ether layer was separated and the aqueous layer was extracted with ether (100 mL).
The combined organic phases were extracted with 1N sodium hydroxide (3*100 mL) and the combined aqueous extracts were washed once with ether, acidified to pH 1 with 6N hydrochloric acid and extracted with ether (3*100 mL).
The combined organic phases were washed with water, dried (magnesium sulfate) and concentrated to give compound A (2.0 g, 38percent).
Reference: [1] Patent: US5514696, 1996, A,
[2] Advanced Functional Materials, 2017, vol. 27, # 45,
  • 2
  • [ 41492-05-1 ]
  • [ 145240-28-4 ]
Reference: [1] Mutation Research - Genetic Toxicology and Environmental Mutagenesis, 2002, vol. 515, # 1-2, p. 15 - 38
[2] Journal of Organic Chemistry, 2012, vol. 77, # 14, p. 5857 - 5860
  • 3
  • [ 15499-27-1 ]
  • [ 145240-28-4 ]
Reference: [1] New Journal of Chemistry, 2002, vol. 26, # 4, p. 373 - 375
  • 4
  • [ 121-43-7 ]
  • [ 15499-27-1 ]
  • [ 104-51-8 ]
  • [ 1200-14-2 ]
  • [ 145240-28-4 ]
Reference: [1] New Journal of Chemistry, 2002, vol. 26, # 4, p. 373 - 375
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