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Chemical Structure| 63619-51-2 Chemical Structure| 63619-51-2

Structure of 63619-51-2

Chemical Structure| 63619-51-2

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CAS No.: 63619-51-2

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Product Details of [ 63619-51-2 ]

CAS No. :63619-51-2
Formula : C17H19BrO
M.W : 319.24
SMILES Code : CCCCCOC1=CC=C(C2=CC=C(Br)C=C2)C=C1
MDL No. :MFCD00096777
InChI Key :XSGGLCGBXDPDLL-UHFFFAOYSA-N
Pubchem ID :2801388

Safety of [ 63619-51-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 63619-51-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 19
Num. arom. heavy atoms 12
Fraction Csp3 0.29
Num. rotatable bonds 6
Num. H-bond acceptors 1.0
Num. H-bond donors 0.0
Molar Refractivity 85.3
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

9.23 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

3.91
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

6.17
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

5.69
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

4.98
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

5.66
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

5.28

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-5.78
Solubility 0.000533 mg/ml ; 0.00000167 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-6.15
Solubility 0.000227 mg/ml ; 0.000000712 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-7.49
Solubility 0.0000103 mg/ml ; 0.0000000322 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 Low
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 Yes
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 Yes
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-3.87 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 1.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.11

Application In Synthesis of [ 63619-51-2 ]

* 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.

  • Downstream synthetic route of [ 63619-51-2 ]

[ 63619-51-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 63619-51-2 ]
  • [ 158937-25-8 ]
YieldReaction ConditionsOperation in experiment
94.4% General procedure: n-BuLi (2.5 M, 7.4 mL, 18 mmol) was added dropwise to a solution of compound 14c (4.5 g, 13 mmol) in MTBE (50 mL) at -20 C under nitrogen atmosphere. After stirring for 2 h, the reaction mixture was cooled to -60 C and was added THF (6 mL). Then, a solution of (i-PrO)3B (6.1 mL, 26 mmol) in MTBE (8 mL) was added dropwise to the resulting mixture and was stirred for 1 h. The reaction mixture was allowed to warm to room temperature, stirred overnight and treated with 2 M HCl (50 mL) for 10 min. The organic layer was separated and the solvent was evaporated under reduced pressure. The residue was added hexane (40 mL) and stirred for 10 min. After filtration, the filter cake was washed by hexane-MTBE (8: 1) to give 15c (3.7 g, yield 91.4%) as white solid.
  • 2
  • [ 5419-55-6 ]
  • [ 63619-51-2 ]
  • [ 158937-25-8 ]
YieldReaction ConditionsOperation in experiment
91% 31,9 g (0,1 mol) 4-Brom-4'-n-pentoxy[1,1']biphenyl werden unter Stickstoffatmosphaere in 640 ml Tetrahydrofuran geloest, auf -78C gekuehlt und innerhalb von 2 Stunden tropfenweise mit 67 ml (0,11 mol) einer 15%igen Loesung von n-Butyilithium in Hexan versetzt. Dabei wird die Innentemperatur in einem Bereich von -78C bis -65C gehalten. Nach beendeter Zugabe wird die dicke, milchige Suspension weitere 15 Minuten bei -78C geruehrt und im Anschluss daran mit 25,5 ml (0,11 mol) Triisopropylborat innerhalb 15 Minuten bei -78C tropfenweise versetzt. Nach beendeter Boratzugabe erhaelt man eine klare Loesung, welche 15 Minuten bei -78C nachgeruehrt wird. Im Anschluss daran wird das Kaeltebad entfernt und nach 40 Minuten die Loesung mit 100 ml 2N Salzsaeure auf pH 2 gestellt. Die Phasen werden getrennt, die organische Phase mit Wasser und gesaettigter Kochsalzloesung gewaschen und im Anschluss daran werden die Loesungsmittel unter Zusatz von 200 ml Wasser destillativ entfernt. Der ausgefallene Feststoff wird abfiltriert und getrocknet. Man erhaelt 25,8 g (91 %) 4'-n-Pentoxy[1,1']biphenyl-4-boronsaeure vom Schmelzpunkt 148-150C.
With n-butyllithium; In tetrahydrofuran; Step 2; 4-(4-n-Pentoxyphenyl)phenylboronic acid To a stirred suspension of 4-(4-n-pentoxyphenyl)bromobenzene (1.0 g, 3.13 mmol) in anhydrous tetrahydrofuran (20 ml) at -78 C. under a nitrogen atmosphere was added n-butyllithium in hexanes (2.5M, 1.32 ml, 3.30 mmol). After a period of 15 min, triisopropylborate (760 mul, 3.30 mmol) was added. Stirring at -78 C. was continued for 15 min and then at 25 C. for 40 min. The mixture was acidified with 0.5N HCl (20 mL) and then partitioned between ether (50 ml) and water (40 ml). The organic phase was washed with water (3*) and brine and dried with magnesium sulfate. The solvent was removed in vacuo to give 4-(4-n-pentoxyphenyl)phenylboronic acid (750 mg) as a white solid: 1 H NMR (400 MHZ, DMSO-d6) delta 0.89 (t, 3, J=7.2 Hz), 1.38 (m, 4), 1.72 (m, 2), 3.99 (t, 2, J=6.5 Hz), 6.99 (d, 2, J=8.8 Hz), 7.57 (d, 2, J=8.2 Hz), 7.60 (d, 2, J=8.8 Hz), 7.83 (d, 2, J=8.2 Hz).
  • 3
  • [ 13675-18-8 ]
  • [ 63619-51-2 ]
  • [ 158937-25-8 ]
YieldReaction ConditionsOperation in experiment
64% With potassium acetate; palladium diacetate; tris-(o-tolyl)phosphine; In tetrahydrofuran; methanol; at 0 - 20℃;Inert atmosphere; Example 3 Synthesis of 4-pentyloxy-4'-biphenylboronic acid under nitrogen protection, Add 5g of 4'-bromo-4-n-pentyloxybiphenyl to a 100mL three-necked flask. 88 mg of palladium acetate, 4.6 g of potassium acetate, 144 mg of tris(o-methylphenyl)phosphine and 15 mL of tetrahydrofuran, The ice water bath is cooled to 0-10 C. 1.84 g of tetrahydroxydiboron was dissolved in 10 mL of methanol and added dropwise to the reaction. Stir the reaction at room temperature, After the raw materials disappeared, add 30mL of ethanol to dilute. Filtering, The filter cake was washed with 10 mL of ethanol. The filtrate was spun dry, and then 80 ml of a dichloromethane/water mixed solvent (1:1) was added and hot-battered at 40 C for 1 h. After cooling to room temperature, suction filtration, The filter cake was washed sequentially with 5 mL of water and 5 mL of dichloromethane. Drying at 50 C under vacuum gave 2.84 g of a white solid. The yield was 64%.
 

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