[ CAS No. 97456-81-0 ] {[proInfo.proName]}

Name: 97456-81-0|1-Bromo-3-iodo-2-methylbenzene|97%
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SKU: A102842
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Quality Control of [ 97456-81-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 97456-81-0 ]

SDS Specification

Alternatived Products of [ 97456-81-0 ]

Product Details of [ 97456-81-0 ]

CAS No. :	97456-81-0	MDL No. :	MFCD07780672
Formula :	C₇H₆BrI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DAHKMTOSYFBPOX-UHFFFAOYSA-N
M.W :	296.93	Pubchem ID :	13417169
Synonyms :

Calculated chemistry of [ 97456-81-0 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.83
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0103 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.32
Solubility :	0.143 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00786 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Safety of [ 97456-81-0 ]

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 [ 97456-81-0 ]

* 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.

Upstream synthesis route of [ 97456-81-0 ]
Downstream synthetic route of [ 97456-81-0 ]

[ 97456-81-0 ] Synthesis Path-Upstream 1~1

1
[ 55289-36-6 ]
[ 97456-81-0 ]

Reference： [1] Journal of the Chemical Society, 1904, vol. 85, p. 1627

[ 97456-81-0 ] Synthesis Path-Downstream 1~62

1
[ 55289-36-6 ]
[ 97456-81-0 ]

Reference： [1]Journal of the Chemical Society,1904,vol. 85,p. 1627

2
[ 61441-09-6 ]
[ 97456-81-0 ]
[ 81747-27-5 ]
[ 97456-39-8 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

3
[ 610-94-6 ]
[ 97456-81-0 ]
[ 5807-64-7 ]
[ 92160-12-8 ]
[ 97456-83-2 ]
2'-methyl-2,2''-bis(methoxycarbonyl)-1,1':3',1''-terpenyl [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

4
[ 97456-81-0 ]
[ 97456-45-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265
[2]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

5
[ 97456-81-0 ]
[ 97456-92-3 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

6
[ 97456-81-0 ]
8-Bromo-10-hydroxy-phenanthrene-9-carbonitrile [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

7
[ 97456-81-0 ]
[ 97456-90-1 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

8
[ 97456-81-0 ]
[ 97456-91-2 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

9
[ 97456-81-0 ]
[ 97456-40-1 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

10
[ 97456-81-0 ]
[ 97456-93-4 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

11
[ 97456-81-0 ]
N-ethyl-9-bromo-2,3-methylenedioxy-5,6,7,8-tetrahydrobenz<c,e>azocine [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

12
[ 97456-81-0 ]
[ 97456-38-7 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

13
[ 97456-81-0 ]
[ 97456-37-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

14
[ 97456-81-0 ]
N-Benzo[1,3]dioxol-5-ylmethyl-N-[2-(2-bromo-phenyl)-ethyl]-acetamide [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 1260 - 1265

15
[ 1360879-08-8 ]
[ 97456-81-0 ]
[ 1453855-55-4 ]

Yield	Reaction Conditions	Operation in experiment
64.9%		A solution of n-Bu3MgLi (6.6 mL of 0.66 M, 4.35 mmol) in hexane-heptane- dibutylether (8:20:3) is added to l-bromo-3-iodo-2-methyl-benzene (3.69 g, 12.42 mmol) in toluene (6.0 mL) and dibutylether (3.6 mL) at 0 C and stirred at the same temperature for 3.5 h. A solution of ZnBr2-LiBr in dibutyl ether (6.51 mL of 1.05 M, 6.83 mmol) is added dropwise, cooling bath removed and stirred at RT for 1 h. A solution of [(2R,3R,4S,5S,6R)-6- bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)tetrahydropyran-2-yl]methyl 2,2- dimethylpropanoate (6 g, 10.35 mmol, Ref. Sebastien Lemaire et. al. Org. Letts . 2012 , 14 , 1480-1483) in toluene (10.8 mL) is added, it is placed on pre-heated oil bath at 90 C and stirred for 24 h. The reaction mixture is cooled to RT and poured into aq. IN HC1 solution (80 mL), extracted with ethyl acetate (3 x 50 mL), combined extracts are washed with brine, dried (Na2S04) and concentrated. The residue is purified on Biotage SNAP 300 g silica gel cartridge using isocratic ethyl acetate in hexanes (10%, 4 CV) as eluent to afford title compound (4.5 g, 64.9%) as light yellow solid . 1H NMR (400 MHz, CDC13) delta 7.55 (d, J = 8.0 Hz, 1H), 7.49 (d, J = 7.7 Hz, 1H), 7.11 (t, J = 7.9 Hz, 1H), 5.71 - 5.65 (m, 1H), 5.43 (dd, J = 6.9, 2.8 Hz, 1H), 5.30 - 5.23 (m, 1H), 5.20 (d, J = 6.0 Hz, 1H), 4.68 - 4.58 (m, 1H), 4.07 (dd, J = 12.0, 3.1 Hz, 1H), 3.87 - 3.79 (m, 1H), 2.53 (s, 3H), 1.25 (s, 9H), 1.22 (s, 9H), 1.18 (s, 9H), 1.10 (s, 9H).

Reference： [1]Patent: WO2013/134415,2013,A1 .Location in patent: Page/Page column 76

16
[ 97456-81-0 ]
[ 98-80-6 ]
[ 172976-00-0 ]

Yield	Reaction Conditions	Operation in experiment
61%	With [1,1?-bis(di-cyclohexylphosphino)ferrocene]dichloropalladium (II); sodium carbonate; In water; tert-butyl alcohol; at 90℃; for 2h;Inert atmosphere;	To a solution of <strong>[97456-81-0]1-bromo-3-iodo-2-methylbenzene</strong> (800 mg, 2.70 mmol) (Oakwood, cat037475), phenylboronic acid (344 mg, 2.83 mmol) (Aldrich, cat78181) and sodium carbonate (712 mg, 6.72 mmol) in tert-butyl alcohol (12 mL) and water (4 mL) was added dichloro[1,1?-bis(dicyclohexylphosphino)ferrocene]palladium( II) (204 mg, 267 mumol). The reaction mixture was purged with N2, and then heated at 90 C. for 2 h. The reaction mixture was diluted with methylene chloride, washed with saturated NaHCO3, water and brine. The organic layer was dried over Na2SO4, filtered and concentrated. The residue was purified by flash chromatography on a silica gel column eluting with 10 to 20% ethyl acetate in hexanes to give the desired product (520 mg, 61%).

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 9206 - 9221
[2]Patent: US2018/177784,2018,A1 .Location in patent: Paragraph 0484-0485

17
(E)-(5-(ethoxycarbonyl)-2-(pyrrolidin-1-yldiazenyl)phenyl)boronic acid [ No CAS ]
[ 97456-81-0 ]
(E)-ethyl 3′-bromo-2′-methyl-6-(pyrrolidin-1-yldiazenyl)-[1,1′-biphenyl]-3-carboxylate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 9206 - 9221

18
[ 97456-81-0 ]
ethyl 8-bromo-9H-fluorene-3-carboxylate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 9206 - 9221

19
[ 97456-81-0 ]
(E)-1-((2′,5-dimethyl-[1,1′:3′,1″-terphenyl]-2-yl)diazenyl)pyrrolidine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 9206 - 9221

20
[ 97456-81-0 ]
(E)-ethyl 2′-methyl-6-(pyrrolidin-1-yldiazenyl)-[1,1′:3′,1″-terphenyl]-3-carboxylate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 9206 - 9221

21
[ 97456-81-0 ]
6-methyl-1-phenyl-9H-fluorene [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 9206 - 9221

22
[ 97456-81-0 ]
ethyl 8-phenyl-9H-fluorene-3-carboxylate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 9206 - 9221

23
[ 1242156-53-1 ]
[ 97456-81-0 ]
2-(3-bromo-2-methylphenyl)-6-cyclopropyl-8-fluoroisoquinolin-1(2H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
38.7%	With copper(l) iodide; potassium carbonate; In dimethyl sulfoxide; at 130℃; for 12h;Inert atmosphere;	4.1.34 2-(3-Bromo-2-methylphenyl)-6-cyclopropyl-8-fluoroisoquinolin-1(2H)-one (7h) A solution of 5a (89 mg, 0.18 mmol), <strong>[97456-81-0]1-bromo-3-iodo-2-methylbenzene</strong> (168 mg, 0.56 mmol), CuI (20 mg, 0.1 mmol), K2CO3 (138 mg, 1 mmol) in DMSO (5 mL) was stirred at 130 C for 12 h under an atmosphere of nitrogen. After the reaction mixture was cooled down to room temperature, the mixture was diluted with EtOAc and washed with brine. The organic layer was dried over Na2SO4 and concentrated under reduced pressure. The residue product was purified on a silica gel column using petroleum ether/EtOAc (1:1, v/v) as eluent to afford 7h (72 mg, 38.7%) as a white solid. MS (ESI) m/z 372.1 [M+H]+; 1H NMR (400 MHz, DMSO-d6): delta 7.76 (d, J = 7.48 Hz, 1H), 7.40-7.25 (m, 4H), 7.01 (d, J = 13.56 Hz, 1H), 6.64 (d, J = 5.20 Hz, 1H), 2.21-2.01 (m, 4H), 1.13-1.01 (m, 2H), 0.91-0.77 (m, 2H).

Reference： [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 348 - 364

24
[ 97456-81-0 ]
[ 57260-71-6 ]
[ 1020180-11-3 ]

Yield	Reaction Conditions	Operation in experiment
32%	With tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; In toluene; at 80℃; for 19h;Inert atmosphere; Sealed tube;	A microwave vial under Ar was charged with ieri-butyl 1-piperazinecarboxylate (154 mg, 0.825 mmol), NaO-i-Bu (95.2 mg, 0.990 mmol), (rac)-BINAP (39.3 mg, 0.0619 mmol, 7.5% mol), Pd2(dba)3 (19.2 mg, 0.0206 mmol, 2.5% mol in Pd), and degassed toluene (2.1 mL). 2-Bromo-6-iodotoluene (121 muL, 0.825 mmol) was then added, and the mixture was heated in sealed vial at 80 C for 19 h, cooled to rt, diluted with CH2CI2, filtered over Celite, and concentrated. The mixture was purified by chromatography on S1O2 (10% EtOAc hexanes) to afford the product as a yellow oil (95 mg, 0.27 mmol, 32%): NMR (500 MHz, CDCI3) delta 7.30 (d, J = 8.0 Hz, 1 H), 7.02 (t, J = 8.0 Hz, 1 H), 6.95 (d, J = 7.5 Hz, 1 H), 3.57 (m, 4 H), 2.83 (t, J = 4.5 Hz, 4 H), 2.40 (s, 3 H),

Reference： [1]Patent: WO2015/42297,2015,A1 .Location in patent: Page/Page column 22

25
[ 97456-81-0 ]
4-(3-bromo-2-methylphenyl)piperazine hydrochloride [ No CAS ]

Reference： [1]Patent: WO2015/42297,2015,A1

26
[ 97456-81-0 ]
1-(4-(3-bromo-2-methylphenyl)piperazin-1-yl)-2-(((3,5-dimethylisoxazol-4-yl)methyl)thio)ethan-1-one [ No CAS ]

Reference： [1]Patent: WO2015/42297,2015,A1

27
methyl 5-chloro-2-methoxy-4-vinylbenzoate [ No CAS ]
[ 97456-81-0 ]
(E)-methyl 4-(3-bromo-2-methylstyryl)-5-chloro-2-methoxybenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67%	With tetrabutyl-ammonium chloride; palladium diacetate; N-ethyl-N,N-diisopropylamine; tris-(o-tolyl)phosphine; In acetonitrile; at 20 - 70℃; for 6h;Inert atmosphere;	Step 3: preparation of (E)-methyl 4-(3-bromo-2-methylstyryl)-5-chloro-2-methoxybenzoate 1-Bromo-3-iodo-2-methylbenzene (616 mg, 2.07 mmol), methyl 5-chloro-2-methoxy-4-vinylbenzoate (470 mg, 2.07 mmol), Pd(Oac)2 (47 mg, 0.21 mmol), tri-o-tolylphosphine (126 mg, 0.415 mmol), Hunig's Base (724 mul, 4.15 mmol), tetrabutylammonium chloride (576 mg, 2.07 mmol) were combined under N2 in acetonitrile (21 ml) at rt and warmed to 70 C. The reaction was stirred for 6 hr and then was concentrated, adsorbed onto diatomaceous earth (Celite) and was purified on silica gel (Biotage, 0-50% EtOAc/hexanes gradient over 10 CVs) to afford (E)-methyl 4-(3-bromo-2-methylstyryl)-5-chloro-2-methoxybenzoate (550 mg, 67% yield) as a yellow solid consistent by LCMS: M+H=396.80, Retention time=1.625 min, and NMR: 1H NMR (500 MHz, CHLOROFORM-d) delta 7.88 (s, 1H), 7.55 (t, J=8.1 Hz, 2H), 7.37-7.35 (m, 1H), 7.29 (s, 1H), 7.21 (s, 1H), 7.11 (t, J=7.9 Hz, 1H), 3.99 (s, 3H), 3.91 (s, 3H), 2.54 (s, 3H).

Reference： [1]Patent: US2017/107202,2017,A1 .Location in patent: Paragraph 2644; 2645

28
[ 3842-55-5 ]
[ 97456-81-0 ]
C₂₂H₁₆BrN₃ [ No CAS ]