[ CAS No. 32337-96-5 ] {[proInfo.proName]}

Name: 32337-96-5|1-Bromo-2-iodo-3-nitrobenzene|97%
Brand: Ambeed
SKU: A266032
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Quality Control of [ 32337-96-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 32337-96-5 ]

SDS Specification

Alternatived Products of [ 32337-96-5 ]

Product Details of [ 32337-96-5 ]

CAS No. :	32337-96-5	MDL No. :	MFCD16660176
Formula :	C₆H₃BrINO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJOZUBWLKNXFFK-UHFFFAOYSA-N
M.W :	327.90	Pubchem ID :	14974984
Synonyms :

Calculated chemistry of [ 32337-96-5 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.68
TPSA :	45.82 Å²

Pharmacokinetics

GI absorption :	High
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0228 mg/ml ; 0.0000696 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.72
Solubility :	0.0625 mg/ml ; 0.000191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0916 mg/ml ; 0.000279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

Safety of [ 32337-96-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 32337-96-5 ]

* 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 [ 32337-96-5 ]
Downstream synthetic route of [ 32337-96-5 ]

[ 32337-96-5 ] Synthesis Path-Upstream 1~5

1
[ 32337-96-5 ]
[ 3652-89-9 ]

Reference： [1] Patent: KR2016/10878, 2016, A,
[2] Patent: KR2015/43669, 2015, A,
[3] Patent: KR2015/69256, 2015, A,

2
[ 32337-96-5 ]
[ 3970-37-4 ]

Reference： [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1988, vol. 42, # 4, p. 237 - 241

3
[ 583-53-9 ]
[ 32337-96-5 ]

Reference： [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1906, vol. <5> 15 I, p. 526
[2] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1906, vol. <5> 15 I, p. 526

4
[ 26429-41-4 ]
[ 32337-96-5 ]

Reference： [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1906, vol. <5> 15 I, p. 526

5
[ 59255-95-7 ]
[ 32337-96-5 ]

Reference： [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1906, vol. <5> 15 I, p. 526
[2] Journal of the Chemical Society, 1961, p. 5029 - 5037

[ 32337-96-5 ] Synthesis Path-Downstream 1~43

1
[ 59255-95-7 ]
[ 32337-96-5 ]

Reference： [1]Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti,1906,vol. <5> 15 I,p. 526
[2]Journal of the Chemical Society,1961,p. 5029 - 5037

2
[ 32337-96-5 ]
[ 3970-37-4 ]

Reference： [1]Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry,1988,vol. 42,p. 237 - 241

3
[ 32337-96-5 ]
3-bromo-2-iodoaniline [ No CAS ]

Reference： [1]Acta Chemica Scandinavica,1993,vol. 47,p. 701 - 705

Yield	Reaction Conditions	Operation in experiment
		Following the procedure of Example 3 the following halo substituted nitrobenzene compounds: 2-bromo-3-chloro-1-nitrobenzene 2-bromo-3-iodo-1-nitrobenzene 3-bromo-2-iodo-1-nitrobenzene 3-chloro-2-fluoro-1-nitrobenzene 3-chloro-2-iodo-1-nitrobenzene ...

6
[ 26429-41-4 ]
[ 32337-96-5 ]

Reference： [1]Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti,1906,vol. <5> 15 I,p. 526

7
[ 583-53-9 ]
[ 32337-96-5 ]

Reference： [1]Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti,1906,vol. <5> 15 I,p. 526
[2]Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti,1906,vol. <5> 15 I,p. 526

8
[ 32337-96-5 ]
[ 98-80-6 ]
2'-bromo-6'-nitro-1,2-dihydro-1,1'-biphenyl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	With tetrakis(triphenylphosphine) palladium(0); sodium hydroxide; In tetrahydrofuran; water; at 80 - 90℃;	Sub 6-4-1 (2.4g, 20mmol) are put in the round bottom flask. The sub 6-4-2 (6.6g, 20mmol), pd(PPh3)4 (0.7g, 0.6mmol), NaOH (2.4g, 60mmol), THF (60mL), water (30mL) is put. Thereafter, it heats and flows back in 80~90 C state. If reaction is completed the distilled water is put in at a room temperature and it attenuates and it extracts in the methylene chloride and water. It was dry to the MgSO4 and the compound generated after doing the concentration the organic layer was re-determined with the silicagel column and the Sub 6-4-3 was obtained with 3.1g (yield : 56%).
56%	With tetrakis(triphenylphosphine) palladium(0); sodium hydroxide; In tetrahydrofuran; water; at 80 - 90℃;	To a round bottom flask Sub 1-1-1-1 (2.4g, 20mmol) and the mixture, Sub 1-1-2-1 (6.6g, 20mmol), Pd (PPh3) 4 (0.7g, 0.6mmol), NaOH (2.4g, 60mmol), THF (60mL), placed water (30mL). Then heated to reflux while 80 ~ 90 C. After completion of reaction, diluted with distilled water at room temperature and extracted with methylene chloride and water. The resulting compound was concentrated by drying the organic layer with MgSO4 silicagel column and recrystallized by the Sub 1-1-3-1 3.1g (yield: 56%) was obtained.
	With tetrakis(triphenylphosphine) palladium(0); sodium hydroxide; In tetrahydrofuran; water; at 80℃; for 24.0h;	2L round bottom flask phenylboronic acid (628mmol), THF (700mL), into the H2O (350mL) was dissolved <strong>[32337-96-5]1-bromo-2-iodo-3-nitrobenzene</strong> (690mmol), NaOH (1035mmol), Pd(PPh3)4 (17.3mmol) sequence 24 hours at 80 C. When the reaction is complete, methylene chloride and water, extracted with brine and the organic layer with MgSO4And dried. The resulting organic layer silicagel column (methylene chloride: hexane = 1: 3) to give 2'-bromo-6'-nitro-1,2-dihydro-1,1'-biphenyl.

Reference： [1]Patent: KR2016/10878,2016,A .Location in patent: Paragraph 0227-0229
[2]Patent: KR2015/69256,2015,A .Location in patent: Paragraph 0112-0115
[3]Patent: KR2015/43669,2015,A .Location in patent: Paragraph 0156-0158

9
[ 32337-96-5 ]
C₄₄H₂₆N₄S [ No CAS ]

Reference： [1]Patent: KR2016/10878,2016,A

10
[ 32337-96-5 ]
[ 3652-89-9 ]

Reference： [1]Patent: KR2016/10878,2016,A
[2]Patent: KR2015/43669,2015,A
[3]Patent: KR2015/69256,2015,A

11
[ 32337-96-5 ]
[ 1097884-37-1 ]

Reference： [1]Patent: KR2016/10878,2016,A
[2]Patent: KR2015/43669,2015,A
[3]Patent: KR2015/69256,2015,A

12
[ 32337-96-5 ]
(9-phenyl-9H-carbazol-4-yl)boronic acid [ No CAS ]

Reference： [1]Patent: KR2016/10878,2016,A
[2]Patent: KR2015/69256,2015,A

13
[ 32337-96-5 ]
C₃₀H₁₈N₂O₂S [ No CAS ]

Reference： [1]Patent: KR2016/10878,2016,A

14
[ 32337-96-5 ]
C₃₀H₁₈N₂S [ No CAS ]

Reference： [1]Patent: KR2016/10878,2016,A

15
[ 32337-96-5 ]
C₄₆H₃₀N₄ [ No CAS ]

Reference： [1]Patent: KR2015/43669,2015,A

16
[ 32337-96-5 ]
C₄₈H₃₃N₃ [ No CAS ]

Reference： [1]Patent: KR2015/43669,2015,A

17
[ 32337-96-5 ]
C₆₀H₃₇N₃S [ No CAS ]

Reference： [1]Patent: KR2015/43669,2015,A

18
[ 32337-96-5 ]
C₅₀H₃₀N₄S [ No CAS ]

Reference： [1]Patent: KR2015/43669,2015,A

19
[ 32337-96-5 ]
C₆₆H₄₅N₃ [ No CAS ]

Reference： [1]Patent: KR2015/69256,2015,A

20
[ 32337-96-5 ]
C₆₉H₄₉N₃ [ No CAS ]

Reference： [1]Patent: KR2015/69256,2015,A

21
[ 32337-96-5 ]
C₂₄H₁₅Br₂N [ No CAS ]

Reference： [1]Patent: KR2015/69256,2015,A

22
[ 32337-96-5 ]
C₄₂H₂₇BrN₂ [ No CAS ]

Reference： [1]Patent: KR2015/69256,2015,A

23
[ 32337-96-5 ]
C₄₆H₂₉BrN₂ [ No CAS ]

Reference： [1]Patent: KR2015/69256,2015,A

24
[ 32337-96-5 ]
[ 1386460-42-9 ]

Reference： [1]Patent: WO2017/35348,2017,A1

25
[ 32337-96-5 ]
3-(3-chloropyridin-2-yl)-2-fluoroaniline hydrochloride [ No CAS ]

Reference： [1]Patent: WO2017/35348,2017,A1

26
[ 32337-96-5 ]
[ 73183-34-3 ]
C₁₂H₁₅BBrNO₄ [ No CAS ]