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[ CAS No. 112-71-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 112-71-0
Chemical Structure| 112-71-0
Structure of 112-71-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 112-71-0 ]

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Product Details of [ 112-71-0 ]

CAS No. :112-71-0 MDL No. :MFCD00000228
Formula : C14H29Br Boiling Point : No data available
Linear Structure Formula :- InChI Key :KOFZTCSTGIWCQG-UHFFFAOYSA-N
M.W : 277.28 Pubchem ID :8208
Synonyms :

Calculated chemistry of [ 112-71-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.28
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.44
Log Po/w (XLOGP3) : 8.14
Log Po/w (WLOGP) : 6.08
Log Po/w (MLOGP) : 5.4
Log Po/w (SILICOS-IT) : 5.93
Consensus Log Po/w : 6.0

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.9
Solubility : 0.000353 mg/ml ; 0.00000127 mol/l
Class : Moderately soluble
Log S (Ali) : -8.0
Solubility : 0.00000279 mg/ml ; 0.00000001 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.38
Solubility : 0.000116 mg/ml ; 0.000000417 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.98

Safety of [ 112-71-0 ]

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

Application In Synthesis of [ 112-71-0 ]

* 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 [ 112-71-0 ]

[ 112-71-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1802-20-6 ]
  • [ 112-71-0 ]
  • 3-pentyl-1-tetradecyl-pyridinium; bromide [ No CAS ]
  • 2
  • [ 90-89-1 ]
  • [ 112-71-0 ]
  • [ 124202-99-9 ]
  • 3
  • [ 13093-04-4 ]
  • [ 112-71-0 ]
  • [ 71181-88-9 ]
  • 4
  • [ 13093-04-4 ]
  • [ 112-71-0 ]
  • [ 71181-82-3 ]
  • 5
  • [ 623-57-4 ]
  • [ 112-71-0 ]
  • [ 175699-94-2 ]
  • 6
  • [ 112-71-0 ]
  • [ 605-32-3 ]
  • [ 1430074-42-2 ]
  • 7
  • [ 112-71-0 ]
  • [ 125414-41-7 ]
  • tert-butyl N-[2-tetradecyloxy-1-(tetradecyloxymethyl)ethyl]carbamate [ No CAS ]
  • 8
  • [ 112-71-0 ]
  • [ 403-01-0 ]
  • C26H43FO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
2 g To <strong>[403-01-0]methyl 3-fluoro-4-hydroxybenzoate</strong> (851 mg) and potassium carbonate (3.5 g), 1,3-dimethyl-2-imidazolidinone(10 mL) was added, and the mixture was stirred at 70°C for 15 minutes, then 1-bromooctadecane (2.3 mL) wasadded thereto, and the mixture was stirred at 70°C for 10 hours. Water was added to the reaction liquid, the solutionwas stirred, and then the precipitate was collected by suction filtration, and the obtained solid was washed with waterand acetonitrile to obtain the compound (E15) (2.0 g). 1H NMR (500 MHz, CDCl3) delta 7.78-7.80 (1 H,m), 7.73 (1 H, dd J = 11.5, 2.3 Hz), 6.96 (1 H, t J = 8.0 Hz), 4.07(2 H, t J = 6.3 Hz), 3.89 (3 H,s), 1.81-1.87 (2 H, m), 1.44-1.50 (2 H, m), 1.22-1.38 (28 H, br), 0.88 (3 H, t J = 7.0 Hz).
  • 9
  • [ 112-71-0 ]
  • [ 22916-47-8 ]
  • 1-(2-((2,4-dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-3-tetradecyl-1H-imidazol-3-ium bromide [ No CAS ]
  • 10
  • [ 112-71-0 ]
  • [ 23351-91-9 ]
  • 5-bromoisophthalic acid ditetradecyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Add 3g to 50mL DMF solvent <strong>[23351-91-9]5-bromoisophthalic acid</strong> (0.012 mol) and 4.8 g potassium bicarbonate(0.048 mol), stirred at room temperature to form a potassium salt.8.32g of n-bromotetradecane (0.03mol) was added to the mixed solution,The reaction was stirred at 90 C for 12 hours. Stop the reaction and allow the solution to cool to room temperature.It was poured into 300 mL of water and extracted with ethyl acetate.Dry over anhydrous sodium sulfate, filter and then dry the solvent.Petroleum ether/ethyl acetate for crude products (15/1)Column chromatography for the eluent gave a white solid.
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