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[ CAS No. 63604-94-4 ] {[proInfo.proName]}

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Chemical Structure| 63604-94-4
Chemical Structure| 63604-94-4
Structure of 63604-94-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 63604-94-4 ]

CAS No. :63604-94-4 MDL No. :MFCD03428523
Formula : C7H7BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KHGMUWBYGFWGCZ-UHFFFAOYSA-N
M.W : 203.03 Pubchem ID :13493839
Synonyms :

Calculated chemistry of [ 63604-94-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.66
TPSA : 29.46 ?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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.18 mg/ml ; 0.000888 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.35 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.316 mg/ml ; 0.00156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 63604-94-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 63604-94-4 ]

* 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 [ 63604-94-4 ]

[ 63604-94-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 63604-94-4 ]
  • [ 23681-89-2 ]
  • 2
  • [ 158937-25-8 ]
  • [ 63604-94-4 ]
  • 4-methoxy-4''-(pentyloxy)-[1,1':4',1''-terphenyl]-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With palladium diacetate; diisopropylamine; In water; at 100℃; for 1h;Inert atmosphere; Sealed tube; General procedure: Into a 20 ml_ vial charged with a PTFE-coated magnetic stir bar were added 1 .0 equivalent of arylbromide, 1 .5 equivalent of arylboronic acid and 0.05 equivalent of palladium (II) acetate. The vial was sealed with septa and placed under vacuum and then it was filled with nitrogen. To this vial was added 0.5 M degassed water and 2.0 equivalent of degassed disopropylamine. The reaction mixture was stirred for an hour at 100 C. The mixture was extracted with Ethyl acetate and passed through a pad of celite. The residue was then dried over anhydrous sodium sulfate and removed under reduced pressure. Purification by flash column chromatography (100:0^80:20 hexanes: EtOAc) on Si02 afforded 2a-c as a solid. (0285) 4-methoxy-4"-(pentyloxy)-[1 , 1 ':4', 1 "-terphenyl]-2-ol (2a): (0286) (0287) General procedure II was followed by using 0.50 g of 2-bromo-5methoxyphenol (2.46 mmol), 1 .05 g of (4'-(pentyloxy)-[1 ,1 '-biphenyl]-4-yl)boronic acid (3.69 mmol), 28 mg of palladium (II) acetate (0.12 mmol), 4.9 ml_ water and 0.69 ml_ disopropylamine (4.92 mmol). Purification by flash column chromatography (1 00:0^80:20 hexanes: EtOAc) on Si02 afforded 2a (0.398 g, 45%) as a beige solid, mp = 168-169 C. 1 H NMR (500 (0288) MHz, CDCI3): delta 7.67 (d, J = 8.6 Hz, 2H), 7.57 (d, J = 8.6 Hz, 2H), 7.49 (d, J = 8.6 Hz, (0289) 2H), 7.21 (d, J = 8.4 Hz, 1 H), 7.00 (d, J = 8.6 Hz, 2H), 6.63-6.58 (m, 2H), 5.30 (s, 1 H), (0290) 4.02 (t, J = 6.6 Hz, 2H), 3.85 (s, 3H), 1 .83 (pen, J = 6.8 Hz, 2H), 1 .49-1 .38 (m, 4H), (0291) 0.96 (t, J = 7.2 Hz, 3H); 13C NMR (125 MHz, CDCI3): delta 163.2 (C), 161 .6 (C), 1 56.1 (C), 142.7 (C), 137.8 (C), 135.4 (C), 133.4 (CH), 132.0 (2CH), 130.7 (2CH), 130.2 (2CH), 123.2 (C), 1 17.5 (2CH), 109.7 (CH), 104.0 (CH), 70.7 (OCH2), 58.1 (OCH3), 31 .7 (CH2), 30.9 (CH2), 25.2 (2CH2), 16.7 (CH3); ATR-FTIR (neat): 3392, 2932, 2859, 1 615, 1495, 1288, 1 127 cm"1 ; HRMS (ESI) m/z calculated for C24H2603[M]+: 363.1955, found: 363.1 956.
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