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[ CAS No. 7073-69-0 ] {[proInfo.proName]}

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Chemical Structure| 7073-69-0
Chemical Structure| 7073-69-0
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Quality Control of [ 7073-69-0 ]

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Product Details of [ 7073-69-0 ]

CAS No. :7073-69-0 MDL No. :MFCD00767180
Formula : C9H11BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :TXQKNSQVEWHJAQ-UHFFFAOYSA-N
M.W : 215.09 Pubchem ID :329527
Synonyms :

Calculated chemistry of [ 7073-69-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.77
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 : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.229 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.889 mg/ml ; 0.00414 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0674 mg/ml ; 0.000313 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 7073-69-0 ]

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

Application In Synthesis of [ 7073-69-0 ]

* 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 [ 7073-69-0 ]

[ 7073-69-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 7073-69-0 ]
  • [ 173026-23-8 ]
  • 2
  • [ 7073-69-0 ]
  • [ 149968-10-5 ]
  • trans-1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% A flask under nitrogen was charged with vinyl alcohol IV (97 g), bromo alcohol IIA (81g ), DMF (380 mL) and N,N-dicyclohexylmethylamine (Cy2NMe, 96.5 mL). To the reaction mixture was charged tri-o-tolylphosphine ((o-tol)3P, 506 mg) and trans-diaminedibromopalladium(II) ((NH3)2PdBr2> 454 mg). The batch was heated to 100 C and aged until completion. To the batch was charged 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU, 68.3 mL). The mixture was heated to 120C and aged for at least 6h. The batch was cooled to 45C, aq. Glycolic acid (56.8 mL, 70 wt %,) was slowly charged. Oxoalcohol VA was crystallized by slow addition of anti-solvent DI water at 55C. The crystalline product was dried at room temperature under vacuum with nitrogen sweep to yield oxoalcohol VA (110.7 g, 82% corrected yield from the vinyl alcohol IV. 1NMR (500MHz, CDCl3) delta 8.25 (m, 1H), 8.11 (d, J= 8.5 Hz, 1H), 8.08 (d, J= 1.5 Hz, 1H), 7.94 (m, 1H), 7.80 (m, 1H), 7.75 (d, J- 17.5 Hz, 1H), 7.72 (d, J= 5.0 Hz, 1H), 7.62 (d, J= 8.5 Hz, 1H), 7.49 (m, 1H), 7.46 (dd, J= 8.6, 2.0 Hz 1H), 7.43 (om, 1H), 7.42 (d, J= 16.3 Hz, 1H), 7.29 (dd, J= 7.6, 1.7 Hz, 1H), 7.24 (m, 1H), 7.19 (m, 1H), 3.49-3.42 (om, 4H), 2.47 (s, 1H), 1.73 (s, 6H). 13C NMR (125MHz, CDCl3) delta 199.7, 156.4, 148.6, 145.6, 139.8, 137.4, 136.8, 136.2, 135.6, 134.0, 131.6, 131.5, 129.6, 129.1, 128.7, 128.24, 128.21, 127.28, 127.26, 126.8, 126.0, 125.75, 125.69, 119.8, 73.8, 42.0, 32.2, 28.5. LC-MS (ESI+) m/z calculated C29H27C1N02 for 456.2 found 456.5 (M+H).
With tetrabutylammomium bromide; sodium acetate;palladium diacetate; In 1-methyl-pyrrolidin-2-one; toluene; at 120℃;Inert atmosphere; 0.8 g (0.0037 mol) of palladium(II) acetate, 20.5 g (0.25 mol) of sodium acetate, 64.5 g (0.20 mol) of tetrabutylammonium bromide were placed under an argon atmosphere and 23.7 g (0.1 1 mol) of bromo-carbinol (III, X=Br) dissolved in 170 cm3 of toluene was added. The mixture was heated to 120C and then 32.2 g (0.10 mol) of chloroquinaldine-alcohol (II) dissolved in 70 cm3 of N-methyl-2-pirrolidone (NMP) was added. The mixture was stirred at 120 C until the reaction was complete. 100 cm3 of saturated NaHC03 solution, 100 cm3 of distilled water and 200 cm3 of ethyl acetate were then added. The mixture was stirred for 5 minutes. The layers were separated. The organic phase was washed three times with 200 cm3 of distilled water and with 200 cm3 of brine. The organic solution was dried over 30 g of sodium sulfate. The drying agent was filtered, washed with 200 cm3 of ethyl acetate and the filtrate was evaporated in vacuum. Yield: 54.7 g crude 1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(l-hydroxy-l- methyl-ethyl)-phenyl]-propan-l-one (IV) as a brown oil. A small amount of the product was purified by chromatography; the structure was checked by NMR spectroscopy: 1H NMR (DMSO-i/6) delta 1.57 (s, 6H, Me2C), 3.26-3.35 (m, 2H, CH2Ar), 3.40-3.48 (m, 2H, CH2CO), 5.04 (s, 1H, OH), 7.11-7.22 (m, 2H), 7.27-7.32 (m, 1H), 7.36-7.42 (m, 1H), 7.55-7.64 (m, 3H), 7.89-8.04 (m, 6H), 8.32-8.36 (m, 1H), 8.41 (d, 1H, J= 8.6 Hz) ppm.13C NMR (DMSO-i? delta 28.5 (CH2Ar), 2 31.8 ( e2C), 41.7 ( H2CO), 72.0 (Me2Q, 120.3, 125.5, 125.5, 125.6, 126.5, 126.8, 127.0, 127.2, 128.0, 129.3, 129.4, 129.7, 131.4, 131.5, 134.1, 134.4, 136.6, 136.6, 137.3, 139.8, 146.8, 148.0, 156.6, 199.6 (CO) ppm.
  • 3
  • [ 7073-69-0 ]
  • [ 149968-10-5 ]
  • trans-1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propan-1-one [ No CAS ]
  • C29H26ClNO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With trans dibromo diammine palladium (II); N-Methyldicyclohexylamine; tris-(o-tolyl)phosphine; In N,N-dimethyl-formamide; at 100℃;Inert atmosphere; A flask under nitrogen was charged with vinyl alcohol IV (97 g), bromo alcohol IIA (81g ), DMF (380 mL) and N,N-dicyclohexylmethylamine (Cy2NMe, 96.5 mL). To the reaction mixture was charged tri-o-tolylphosphine ((o-tol)3P, 506 mg) and trans-diaminedibromopalladium(II) ((NH3)2PdBr2> 454 mg). The batch was heated to 100 C and aged until completion. To the batch was charged 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU, 68.3 mL). The mixture was heated to 120C and aged for at least 6h. The batch was cooled to 45C, aq. Glycolic acid (56.8 mL, 70 wt %,) was slowly charged. Oxoalcohol VA was crystallized by slow addition of anti-solvent DI water at 55C. The crystalline product was dried at room temperature under vacuum with nitrogen sweep to yield oxoalcohol VA (110.7 g, 82% corrected yield from the vinyl alcohol IV. 1NMR (500MHz, CDCl3) delta 8.25 (m, 1H), 8.11 (d, J= 8.5 Hz, 1H), 8.08 (d, J= 1.5 Hz, 1H), 7.94 (m, 1H), 7.80 (m, 1H), 7.75 (d, J- 17.5 Hz, 1H), 7.72 (d, J= 5.0 Hz, 1H), 7.62 (d, J= 8.5 Hz, 1H), 7.49 (m, 1H), 7.46 (dd, J= 8.6, 2.0 Hz 1H), 7.43 (om, 1H), 7.42 (d, J= 16.3 Hz, 1H), 7.29 (dd, J= 7.6, 1.7 Hz, 1H), 7.24 (m, 1H), 7.19 (m, 1H), 3.49-3.42 (om, 4H), 2.47 (s, 1H), 1.73 (s, 6H). 13C NMR (125MHz, CDCl3) delta 199.7, 156.4, 148.6, 145.6, 139.8, 137.4, 136.8, 136.2, 135.6, 134.0, 131.6, 131.5, 129.6, 129.1, 128.7, 128.24, 128.21, 127.28, 127.26, 126.8, 126.0, 125.75, 125.69, 119.8, 73.8, 42.0, 32.2, 28.5. LC-MS (ESI+) m/z calculated C29H27C1N02 for 456.2 found 456.5 (M+H).
  • 4
  • [ 7073-69-0 ]
  • [ 149968-10-5 ]
  • [ 287930-77-2 ]
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