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[ CAS No. 5454-83-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5454-83-1
Chemical Structure| 5454-83-1
Structure of 5454-83-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5454-83-1 ]

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Product Details of [ 5454-83-1 ]

CAS No. :5454-83-1 MDL No. :MFCD00000265
Formula : C6H11BrO2 Boiling Point : -
Linear Structure Formula :BrCH2CH2CH2CH2COOCH3 InChI Key :RAVVJKCSZXAIQP-UHFFFAOYSA-N
M.W : 195.05 Pubchem ID :79557
Synonyms :

Calculated chemistry of [ 5454-83-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.11
TPSA : 26.3 ?2

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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.47 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 1.76 mg/ml ; 0.00904 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.723 mg/ml ; 0.00371 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 5454-83-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5454-83-1 ]

* 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 [ 5454-83-1 ]

[ 5454-83-1 ] Synthesis Path-Downstream   1~6

  • 2
  • [ 5454-83-1 ]
  • [ 177429-27-5 ]
  • Ethyl 4-(benzyloxy)-3-(5-methoxy-5-oxopentyloxy)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% Step 10a: Ethyl 4-(benzyloxy)-3-(5-methoxy-5-oxopentyloxy)benzoate (Compound 503-18) The title compound 503-18 (1.5 g, 100%) was prepared as a yellow oil from compound 502 (1.0 g, 3.7 mmol), methyl 5-bromopentanoate (1.0 g, 4.4 mmol) using a procedure similar to that described for compound 307-9 (Example 3): LCMS: 437 [M+23]+; 1H NMR (DMSO-d6): delta 7.54 (d, J=8.7 Hz, 1H), 7.44-7.33 (m, 6H), 7.14 (d, J=8.4 Hz, 1H), 5.18 (s, 2H), 4.25 (q, J=7.2 Hz, 2H), 4.01 (t, J=6.0 Hz, 2H), 3.56 (s, 3H), 2.33 (m, 2H), 1.80-1.61 (m, 4H), 1.28 (t, J=7.2 Hz, 3H).
  • 3
  • [ 5454-83-1 ]
  • [ 13395-85-2 ]
  • [ 1135825-33-0 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In water; N,N-dimethyl-formamide; Example 1 Synthesis of 5-(2-tert-Butyl-4-chlorophenoxy)pentanoic Acid Methyl 5-bromovalerate (1.52 mL, 2.09 g, 10.7 mmol), 2-tert-butyl-4-chloro-phenol (2.4 g, 13 mmol) and potassium carbonate (1.4 g, 10.1 mmol) were suspended in dry DMF (10 mL) and stirred for 2 h at 120 C. To the resulting mixture water was added (80 mL) and extracted with ethyl acetate (3*20 mL). The organic layers were washed two times with 10% sodium hydroxide (2*20 mL), water (1*20 mL), dried over sodium sulfate and evaporated in vacuo. To afford 3.46 g (quant) crude la that was used in the next step without further purification. 1H NMR (400 MHz, CDCl3) delta ppm 7.21 (d, J=2.6 Hz, 1H), 7.10 (dd, J=8.6, 2.6 Hz, 1H), 6.75 (d, J=8.6 Hz, 1H), 3.97 (t, J=5.8 Hz, 2H), 2.46 (t, J=6.9 Hz, 2H), 1.84-1.94 (m, 4H), 1.36 (s, 9H).
  • 4
  • [ 5454-83-1 ]
  • [ 4877-80-9 ]
  • [ 1325232-68-5 ]
YieldReaction ConditionsOperation in experiment
60% <strong>[4877-80-9]2,3,6,7,10,11-hexahydroxytriphenylene</strong> 1 (HHTP) was prepared according to the reported procedure [34]. To give compounds 2, 3 and 4, th e mixture of HHTP (1 mmol) and K2CO3 (8 mmol) in 50.0 mL of dry acetone was refluxed for 1 h. Then, ethyl bromoacetate, methyl 5-bromovalerate or methyl (4-bromomethyl)benzoate (8 mmol) upon this solution were added and refluxed for 24 h. The reactionwas monitored by TLC. The resulting solutionwas allowed to warm up to room temperature. At the end of the reaction, the reaction mixture was filtered and the organic layer was removed under reduced pressure. The observed solid product was dissolved in CHCl3 and washed twice with 0.2 N HCl and water. The combined organic phase was dried over Na2SO4 filtered, andconcentrated under reduced pressure to afford the desired pure product (2, 3 and 4).
  • 5
  • [ 5454-83-1 ]
  • [ 4877-80-9 ]
  • [ 1325232-70-9 ]
  • 6
  • [ 5454-83-1 ]
  • [ 1267610-26-3 ]
  • C21H29N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
10.3 g With triethylamine; In N,N-dimethyl-formamide; at 80 - 90℃; a: Compound 1 (10.0 g), methyl 5-bromovalerate (8.5 g), triethylamine (2.7 g) were added to DMF (20 mL),Keep warm at 80-90C until the reaction of compound 1 is complete. After cooling down to 20-30C,The reaction solution was slowly poured into 200 mL of water and the precipitated white solid was collected by suction filtration under reduced pressure.After drying, 10.3 g of compound 3 was obtained.
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