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[ CAS No. 25574-11-2 ] {[proInfo.proName]}

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Chemical Structure| 25574-11-2
Chemical Structure| 25574-11-2
Structure of 25574-11-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25574-11-2 ]

CAS No. :25574-11-2 MDL No. :MFCD09028724
Formula : C9H11BrO Boiling Point : -
Linear Structure Formula :BrC6H4(CH2)3OH InChI Key :WODKXGCVVOOEIJ-UHFFFAOYSA-N
M.W : 215.09 Pubchem ID :10560614
Synonyms :
Chemical Name :3-(4-Bromophenyl)propan-1-ol

Calculated chemistry of [ 25574-11-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.88
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.319 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.933 mg/ml ; 0.00434 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0273 mg/ml ; 0.000127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 25574-11-2 ]

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 [ 25574-11-2 ]

* 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 [ 25574-11-2 ]
  • Downstream synthetic route of [ 25574-11-2 ]

[ 25574-11-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 25574-11-2 ]
  • [ 90562-10-0 ]
YieldReaction ConditionsOperation in experiment
66% With carbon tetrabromide; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 15.25 h; Example 138. l-Bromo-4-(3-bromo-propyD-benzene (79); [0322] To a solution of compound 78 described in Example 137 (4.0 g, 19 mmol) inTHF (30 mL) at 0 °C under the argon atmosphere was added PPh3 (6.3 g, 24 mmol) followed by CBr4 (8.0 g, 24 mmol). The mixture was stirred at the same temperature for 15 min and then stirred at room temperature for additional 15 h. Most of the solvent was removed and the residue purified by flash chromatography on silica gel (hexane) to afford the title compound (3.5 g, 66percent) as a colorless oil.[0323] 1H NMR (500 MHz, DMSO-d6): δ 2.03-2.12 (m, 2H), 2.68 (t, J= 7.5 Hz, 2H), 3.49 (t, J= 6.5 Hz, 2H), 7.19 (d, J= 8.3 Hz, 2H), 7.47 (d, J= 8.3 Hz, 2H).
66% With carbon tetrabromide; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 15.25 h; EXAMPLE 100. Synthesis of l-Broιtio-4-(3-Bromo-Propyl)-Benzene (Intermediate50150[02981 To a solution of intermediate 49 (Example 99) (4.0 g, 19 mmol) in THF (30 mL)O at 0 C under the argon atmosphere was added PPh3 (6.3 g, 24 mmol) followed by CBr4 (8.0 g, 24 mmol). The mixture was stirred at the same temperature for 15 min and then stirred at room temperature for additional 15 h. Most of the solvent was removed and the residue purified by flash chromatography on silica gel (hexane) to afford the title compound (3.5 g, 66percent) as a colorless oil.[0299] 1H NMR (500 MHz, DMSOd6): δ 2.03-2.12 (m, 2H), 2.68 (t, J= 7.5 Hz, 2H), 3.49 (t, J= 6.5 Hz, 2H), 7.19 (d, J= 8.3 Hz, 2H), 7.47 (d, J= 8.3 Hz, 2H).
Reference： [1] Chemistry - A European Journal, 2019, vol. 25, # 8, p. 1936 - 1940
[2] Journal of Medicinal Chemistry, 2008, vol. 51, # 6, p. 1546 - 1559
[3] Patent: WO2006/101977, 2006, A2, . Location in patent: Page/Page column 114
[4] Patent: WO2008/8234, 2008, A1, . Location in patent: Page/Page column 110
[5] Organic Letters, 2010, vol. 12, # 24, p. 5783 - 5785
[6] Tetrahedron, 1990, vol. 46, # 20, p. 7247 - 7262
[7] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 18, p. 4752 - 4756
[8] Patent: EP2168944, 2010, A1, . Location in patent: Page/Page column 94
[9] Journal of Medicinal Chemistry, 2014, vol. 57, # 9, p. 3874 - 3883
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