[ CAS No. 3972-64-3 ] {[proInfo.proName]}

Name: 3972-64-3|1-Bromo-3-(tert-butyl)benzene|98%
Brand: Ambeed
SKU: A297883
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3d Animation Molecule Structure of 3972-64-3

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Quality Control of [ 3972-64-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3972-64-3 ]

SDS Specification

Alternatived Products of [ 3972-64-3 ]

Product Details of [ 3972-64-3 ]

CAS No. :	3972-64-3	MDL No. :	MFCD00234661
Formula :	C₁₀H₁₃Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDXXHPYFJDKWJS-UHFFFAOYSA-N
M.W :	213.11	Pubchem ID :	343798
Synonyms :

Calculated chemistry of [ 3972-64-3 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.41
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
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) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	4.26
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0123 mg/ml ; 0.0000576 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.07
Solubility :	0.0183 mg/ml ; 0.0000861 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00729 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.41

Safety of [ 3972-64-3 ]

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 [ 3972-64-3 ]

* 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 [ 3972-64-3 ]
Downstream synthetic route of [ 3972-64-3 ]

[ 3972-64-3 ] Synthesis Path-Upstream 1~14

1
[ 253185-03-4 ]
[ 7726-95-6 ]
[ 64-19-7 ]
[ 3972-65-4 ]
[ 3972-64-3 ]
[ 7073-99-6 ]

Reference： [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5615,5617, 5620

2
[ 103273-01-4 ]
[ 3972-64-3 ]

Reference： [1] Heterocycles, 2006, vol. 68, # 12, p. 2635 - 2645
[2] Chemische Berichte, 1888, vol. 21, p. 2956
[3] Journal of the American Chemical Society, 1944, vol. 66, p. 914,917
[4] Journal of the American Chemical Society, 1946, vol. 68, p. 1088
[5] Chemische Berichte, 1962, vol. 95, p. 1921 - 1942
[6] Organic and Biomolecular Chemistry, 2007, vol. 5, # 23, p. 3778 - 3786

3
[ 1012-72-2 ]
[ 3972-64-3 ]
[ 6683-74-5 ]

Reference： [1] Russian Chemical Bulletin, 1999, vol. 48, # 8, p. 1563 - 1567

4
[ 585-34-2 ]
[ 3972-64-3 ]

Reference： [1] Journal of Organic Chemistry, 1984, vol. 49, # 5, p. 924 - 927
[2] Journal of Organic Chemistry, 1978, vol. 43, # 25, p. 4705 - 4708

5
[ 769-92-6 ]
[ 3972-64-3 ]

Reference： [1] Heterocycles, 2006, vol. 68, # 12, p. 2635 - 2645

6
[ 2142-63-4 ]
[ 3972-64-3 ]

Reference： [1] Journal of Organic Chemistry, 2012, vol. 77, # 7, p. 3127 - 3133

7
[ 41937-72-8 ]
[ 75-24-1 ]
[ 3972-64-3 ]

Reference： [1] Journal of Organic Chemistry, 2012, vol. 77, # 7, p. 3127 - 3133

8
[ 90944-47-1 ]
[ 3972-64-3 ]

Reference： [1] Journal of the Chemical Society, 1952, p. 680,683

9
[ 20330-45-4 ]
[ 3972-64-3 ]

Reference： [1] Chemische Berichte, 1962, vol. 95, p. 1921 - 1942

10
[ 91801-97-7 ]
[ 3972-64-3 ]

Reference： [1] Chemische Berichte, 1962, vol. 95, p. 1921 - 1942

11
[ 253185-03-4 ]
[ 7726-95-6 ]
[ 64-19-7 ]
[ 3972-65-4 ]
[ 3972-64-3 ]
[ 7073-99-6 ]

Reference： [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5615,5617, 5620

12
[ 253185-03-4 ]
[ 7726-95-6 ]
[ 64-19-7 ]
[ 3972-65-4 ]
[ 3972-64-3 ]
[ 7073-99-6 ]

Reference： [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5615,5617, 5620

13
[ 3972-64-3 ]
[ 154532-34-0 ]

Reference： [1] Journal of the American Chemical Society, 1955, vol. 77, p. 3763,3764

14
[ 3972-64-3 ]
[ 1123172-38-2 ]

Reference： [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 30, p. 7751 - 7755[2] Angew. Chem., 2014, vol. 126, # 30, p. 7885 - 7889,5

[ 3972-64-3 ] Synthesis Path-Downstream 1~87

1
[ 3972-64-3 ]
[ 154532-34-0 ]

Reference： [1]Journal of the American Chemical Society,1955,vol. 77,p. 3763,3764

2
[ 3972-64-3 ]
[ 99057-15-5 ]

Reference： [1]Journal of the American Chemical Society,1957,vol. 79,p. 3481,3484

3
[ 3972-64-3 ]
[ 101871-44-7 ]

Reference： [1]Zhurnal Obshchei Khimii,1953,vol. 23,p. 493,502; engl. Ausg. S. 511, 518

4
[ 585-34-2 ]
[ 3972-64-3 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 924 - 927
[2]Journal of Organic Chemistry,1978,vol. 43,p. 4705 - 4708

5
[ 3972-64-3 ]
[ 15084-61-4 ]

Reference： [1]Chemische Berichte,1968,vol. 101,p. 2956 - 2962

6
[ 74-96-4 ]
[ 3972-64-3 ]
[ 88315-69-9 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 924 - 927

7
[ 3972-64-3 ]
[ 38256-01-8 ]
[ 154710-47-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1994,p. 459 - 466

8
[ 3972-64-3 ]
[ 53692-24-3 ]

Reference： [1]Liebigs Annalen der Chemie,1980,p. 2012 - 2020

9
[ 75-15-0 ]
[ 3972-64-3 ]
[ 74-88-4 ]
3-tert-Butyldithiobenzoesaeure-methylester [ No CAS ]

Reference： [1]Chemische Berichte,1989,vol. 122,p. 187 - 192

10
[ 50-00-0 ]
[ 3972-64-3 ]
[ 51503-09-4 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1973,vol. 9,p. 2468 - 2472
Zhurnal Organicheskoi Khimii,1973,vol. 9,p. 2446 - 2451

11
[ 3972-64-3 ]
[ 2284-20-0 ]
[ 906065-61-0 ]

Reference： [1]Heterocycles,2006,vol. 68,p. 2635 - 2645
[2]Journal of Medicinal Chemistry,2006,vol. 49,p. 4044 - 4047

12
[ 3972-64-3 ]
[ 3125-64-2 ]
[ 906065-60-9 ]

Reference： [1]Heterocycles,2006,vol. 68,p. 2635 - 2645
[2]Journal of Medicinal Chemistry,2006,vol. 49,p. 4044 - 4047

13
[ 3972-64-3 ]
[ 75-36-5 ]
1-(2-bromo-4-(tert-butyl)phenyl)ethan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
24%	With aluminum (III) chloride; In dichloromethane; at 20℃; for 16h;	Aluminum chloride (8.0 g, 60 mmol) was stirred in CH2Cl2 (200 mL), and acetyl chloride (8.5 mL, 120 mmol) was slowly added, producing a homogeneous solution. A solution of 3-bromo tert-butyl benzene (11 g, 50 mmol) in CH2Cl2 (20 mL) was slowly added, and the reaction was stirred at room temperature 16 h. After being diluted with CH2Cl2, the reaction was washed with water, saturated aqueous NaHCO3, and water. The organic solution was dried over Na2SO4 and concentrated under vacuum. Purification by silica gel chromatography (0percent-50percent CH2Cl2-hexanes) afforded 1-(4-tert-butyl-2-bromophenyl)ethanone (3.1 g, 24percent yield) as a light yellow oil. 1H NMR (400 MHz, CDCl3) delta 7.61 (d, J=1.8 Hz, 1H), 7.46 (d, J=8.1 Hz, 1H), 7.37 (dd, J=8.1, 1.8 Hz, 1H), 2.63 (s, 3H), 1.32 (s, 9H) ppm.

Reference： [1]Patent: US2007/238733,2007,A1 .Location in patent: Page/Page column 45

14
[ 769-92-6 ]
[ 3972-64-3 ]

Reference： [1]Heterocycles,2006,vol. 68,p. 2635 - 2645
[2]Dalton Transactions,2019,vol. 48,p. 1871 - 1877

15
[ 3972-64-3 ]
1-{3-[3-(tert-butyl) phenyl]-(1,2,4-triazol-4-yl)}-3-phenol [ No CAS ]