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[ CAS No. 25542-62-5 ] {[proInfo.proName]}

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Chemical Structure| 25542-62-5
Chemical Structure| 25542-62-5
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Product Details of [ 25542-62-5 ]

CAS No. :25542-62-5 MDL No. :MFCD00000270
Formula : C8H15BrO2 Boiling Point : -
Linear Structure Formula :Br(CH2)5COOCH2CH3 InChI Key :DXBULVYHTICWKT-UHFFFAOYSA-N
M.W : 223.11 Pubchem ID :117544
Synonyms :
Chemical Name :Ethyl 6-bromohexanoate

Calculated chemistry of [ 25542-62-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.72
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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.985 mg/ml ; 0.00441 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.417 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.127 mg/ml ; 0.000569 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 25542-62-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:3272
Hazard Statements:H225-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 25542-62-5 ]

* 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 [ 25542-62-5 ]

[ 25542-62-5 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 25542-62-5 ]
  • [ 14173-30-9 ]
  • [ 99156-18-0 ]
  • 2
  • [ 36822-11-4 ]
  • [ 25542-62-5 ]
  • 6-(6-oxo-4-phenyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-hexanoic acid ethyl ester [ No CAS ]
  • 3
  • [ 25542-62-5 ]
  • [ 177429-27-5 ]
  • [ 1133461-67-2 ]
YieldReaction ConditionsOperation in experiment
100% Step 9b: Ethyl 4-(benzyloxy)-3-(6-ethoxy-6-oxohexyloxy)benzoate (Compound 503-16) The title compound 503-16 (6.7 g, 100%) was prepared as a yellowish oil from 502 (4.43 g, 16.3 mmol), ethyl 6-bromohexanoate (4.36 g, 19.5 mmol) using a procedure similar to that described for compound 307-9 (Example 3): LCMS: 437 [M+23]+; 1H NMR (DMSO-d6): delta 7.53 (d, J=8.4 Hz, 1H), 7.44-7.31 (m, 6H), 7.14 (d, J=8.4 Hz, 1H), 5.17 (s, 2H), 4.25 (q, J=7.2 Hz, 2H), 4.04-3.98 (m, 4H), 2.26 (t, J=6.9 Hz, 2H), 1.74-1.65 (m, 2H), 1.59-1.52 (m, 2H), 1.46-1.36 (m, 2H), 1.28 (t, J=6.9 Hz, 3H), 1.14 (t, J=7.2 Hz, 3H).
100% Step 11a: Ethyl 4-(benzyloxy)-3-(6-ethoxy-6-oxohexyloxy)benzoate (compound 503-19) The title compound 503-19 (6.7 g, 100%) was prepared as a yellow oil from compound 502 (4.43 g, 16.3 mmol) and ethyl 6-bromohexanoate (4.36 g, 19.5 mmol) using a procedure similar to that described for compound 503-18 (Example 10): LCMS: 437 [M+23]+; 1H NMR (DMSO-d6): delta 7.53 (d, J=8.4 Hz, 1H), 7.44-7.31 (m, 6H), 7.14 (d, J=8.4 Hz, 1H), 5.17 (s, 2H), 4.25 (q, J=7.2 Hz, 2H), 4.04-3.98 (m, 4H), 2.26 (t, J=6.9 Hz, 2H), 1.74-1.65 (m, 2H), 1.59-1.52 (m, 2H), 1.46-1.36 (m, 2H), 1.28 (t, J=6.9 Hz, 3H), 1.14 (t, J=7.2 Hz, 3H).
  • 5
  • [ 25542-62-5 ]
  • [ 619-60-3 ]
  • ethyl 6-(4-(dimethylamino)phenoxy)hexanoate [ No CAS ]
  • 6
  • [ 25542-62-5 ]
  • [ 4877-80-9 ]
  • [ 1191091-67-4 ]
  • 7
  • [ 6478-79-1 ]
  • [ 25542-62-5 ]
  • C16H20Cl2N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.75 g To sodium hydride (300 mg) in DMF at 0 C. was added 5,6-dichloro-2-methylbenzoimidazole (500 mg) in one portion. The mixture was stirred at 0 C. for 15 minutes, followed by addition of ethyl 6-bromohexanoate (0.66 mL). The mixture was stirred at 0 C. for another 15 minutes and then at room temperature for 1 hour. The solution was concentrated to dryness under vacuum and the residue was purified by column chromatography on silica gel to give pale brown solid (0.75 g).
  • 8
  • [ 6478-79-1 ]
  • [ 25542-62-5 ]
  • C22H31Cl2N2O4(1+)*Br(1-) [ No CAS ]
  • 9
  • [ 25542-62-5 ]
  • [ 114744-51-3 ]
  • ethyl 6-(7-bromo-3,4-dihydroquinolin-1(2H)-yl)hexanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 18.0h; 7-bromo-l, 2,3,4-tetrahydroquinoline (5. 0 g, 23.6 mmol) was dissolved in DMF (10 mL). Potassium carbonate (6.4 g) and 6-bromohexanoate ethyl ester (10.0 g, 47.2 mmol) were added into the solution. The mixture was heated to 100 C for 18 hours. After the reaction was cooled down, 50 niL of dichloromethane was added and washed with 10 niL of water three times. The organic layer was dried over sodium sulfate and concentrated. It was purified by flash chromatography in silica gel with hexanes-ethyl acetate to afford ethyl 6-(7-bromo-3,4- dihydroquinolin-l(2H)-yl)hexanoates as a clear oil (yield : 70%). H NMR (CDC13): delta 6.79 (d, 1H), 6.64 (d, 2H), 4.15 (t, 2H), 3.29 (t, 2H), 3.21 (t, 2H), 2.32 (t, 2H), 1.92 (m, 2H), 1.72 (m, 2H), 1.65 (m, 2H), 1.43 (m, 2H), 1.31 (t, 3H).
  • 10
  • [ 109-69-3 ]
  • [ 25542-62-5 ]
  • [ 2920-38-9 ]
  • [ 37909-95-8 ]
  • trans-4-butyl-1-(6-ethoxy-6-oxohexyl)-4-phenylcyclohexa-2,5-dienecarbonitrile [ No CAS ]
  • cis-4-butyl-1-(6-ethoxy-6-oxohexyl)-4-phenylcyclohexa-2,5-dienecarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
14%Spectr. General procedure: To a suspension of the DA 12- sodium salt, butyl chloride or cyclohexyl bromide (1 equiv.) was added dropwise at -40 C and the reaction mixture was kept at the same conditions for 40÷60 min. Afterwards required alkyl bromide (1.1÷1.4 equiv.) was added (Table 1, entries 2÷5) and reaction mixture was treated as described above for dienone 2.
  • 11
  • [ 25542-62-5 ]
  • [ 617-05-0 ]
  • ethyl 4-(6-ethoxy-6-oxohexyloxy)-3-methoxybenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere; Schlenk technique; A mixture of <strong>[617-05-0]ethyl 4-hydroxy-3-methoxybenzoate</strong> 9 (5.0 g,25.51 mmol), potassium carbonate (10.5 g, 76.5 mmol) and ethyl 6-bromohexanoate (6.8 g, 30.6 mmol) in DMF (20 mL) was stirred overnightat rt. The reaction mixture was filtered and concentrated in vacuum.The residue was dissolved in dichloromethane, and washed withbrine. The organic layer was dried over magnesium sulfate, filtered andconcentrated to yield derivative 10. Yield 8.6 g, 99%; 1H NMR(400 MHz, DMSO-d6) delta 1.18 (t, 3H, J=7.0 Hz), 1.31 (t, 3H,J=7.0 Hz), 1.44-1.40 (m, 2H), 1.63-1.56 (m, 2H), 1.78-1.71 (m, 2H),2.31 (t, 3H, J=7.4 Hz), 3.82 (s, 3H), 4.08-4.00 (m, 4H), 4.28 (q, 2H,J=7.2 Hz), 7.04 (d, 1H, J=8.4 Hz), 7.44 (d, 1H, J=1.8), 7.56 (dd,1H, J1=8.5 Hz, J2=2.0 Hz); 13C NMR (100 MHz, DMSO-d6) delta 172.8,165.4, 152.3, 148.5, 123.0, 121.9, 111.9 (2C), 68.1, 60.3, 59.6, 55.5,33.4, 28.2, 25.0, 24.2, 14.2, 14.0; HR-MS m/z 339.1797 (calcd forC18H27O6 [M+H]+, 339.1802).
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