[ CAS No. 872-31-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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Quality Control of [ 872-31-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 872-31-1 ]

SDS Specification

Alternatived Products of [ 872-31-1 ]

Product Citations

Transition-Metal-Free Borylation of Aryl Bromide Using a Simple Diboron Source

Lim, Taeho ; Ryoo, Jeong Yup ; Han, Min Su JOC,2020,85(16):10966-10972. DOI: 10.1021/acs.joc.0c01065 PubMed ID: 32806093

Abstract: In this study, we developed a simple transition-metal-free borylation reaction of aryl bromides. Bis-boronic acid (BBA), was used, and the borylation reaction was performed using a simple procedure at a mild temperature. Under mild conditions, aryl bromides were converted to arylboronic acids directly without any deprotection steps and purified by conversion to trifluoroborate salts. The functional group tolerance was considerably high. The mechanism study suggested that this borylation reaction proceeds via a radical pathway.

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Product Details of [ 872-31-1 ]

CAS No. :	872-31-1	MDL No. :	MFCD00005464
Formula :	C₄H₃BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCMISAPCWHTVNG-UHFFFAOYSA-N
M.W :	163.04	Pubchem ID :	13383
Synonyms :

Calculated chemistry of [ 872-31-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.02
TPSA :	28.24 Å²

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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.124 mg/ml ; 0.000762 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.223 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.506 mg/ml ; 0.0031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Safety of [ 872-31-1 ]

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P233-P280-P301+P310-P303+P361+P353-P304+P340+P311-P273	UN#:	1992
Hazard Statements:	H225-H301+H311+H331-H411	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 872-31-1 ]

* 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 [ 872-31-1 ]
Downstream synthetic route of [ 872-31-1 ]

[ 872-31-1 ] Synthesis Path-Upstream 1~7

1
[ 872-31-1 ]
[ 24430-27-1 ]

Reference： [1] Patent: WO2019/6025, 2019, A1, . Location in patent: Paragraph 0008
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 5, p. 1673 - 1692
[3] Justus Liebigs Annalen der Chemie, 1934, vol. 512, p. 136,156
[4] Nippon Kagaku Zasshi, 1957, vol. 78, p. 950,962[5] Chemisches Zentralblatt, 1958, vol. 129, p. 13204
[6] Patent: US6583138, 2003, B1,

2
[ 872-31-1 ]
[ 67-56-1 ]
[ 70260-17-2 ]

Reference： [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 18, p. 2661 - 2668

3
[ 872-31-1 ]
[ 544-77-4 ]
[ 119269-24-8 ]

Reference： [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 24, p. 5448 - 5452

4
[ 872-31-1 ]
[ 112-82-3 ]
[ 119269-24-8 ]

Reference： [1] Dalton Transactions, 2003, # 24, p. 4762 - 4769

5
[ 872-31-1 ]
[ 872-26-4 ]
[ 119269-24-8 ]

Reference： [1] New Journal of Chemistry, 2011, vol. 35, # 3, p. 558 - 567
[2] Soft Matter, 2012, vol. 8, # 42, p. 10921 - 10931,11
[3] Chemical Science, 2013, vol. 4, # 8, p. 3317 - 3331

6
[ 60404-24-2 ]
[ 872-31-1 ]
[ 73882-41-4 ]
[ 73882-40-3 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, # 1, p. 171 - 174

7
[ 73882-40-3 ]
[ 872-31-1 ]
[ 60404-24-2 ]
[ 73882-41-4 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, # 1, p. 171 - 174

Yield	Reaction Conditions	Operation in experiment
		[00379] In a reaction tube under nitrogen, a mixture of PdCl2(dppf)CH2Cl2 (21 mg; 0.026 mmol) and triethylamine (0.34 ml; 2.44 mmol) in dioxane (2.5 ml; dried over 4 A sieves) was sealed and stirred at 80 C. overnight (18 h). After cooling to room temperature, HB(pin) (0.19 ml; 1.31 mmol) was added followed by 3-bromothiophene (137 mg; 0.840 mmol) in dioxane (2.5 ml; dried over 4 A sieves) and the reaction mixture was stirred at 80 C. GC analysis after 18 hours showed the desired borate compound at 5.1 minutes.

Yield	Reaction Conditions	Operation in experiment
69%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 130℃; for 3h;	A mixture of 3-bromothiophene (3.07 g, 18.86 mmol), 3-isopropyl phenylboronic acid (4.02 g, 24.5 mmol), Pd(PPh3)4 (2.18 g, 1.9 mmol) and solid sodium carbonate (2 g, 18.9 mmol) were suspended in DMF (100 mL) and heated to 130 0C for 3 h. The reaction mixture was cooled, poured onto water and extracted with EtOAc. Organic phase was washed with brine, dried over sodium sulfate, filtered and evaporated. This was then purified by silica gel flash chromatography affording the title compound (2.62 g, 69%).

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Isomers

Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

Historical Records

Related Functional Groups of
[ 872-31-1 ]

Bromides

[ 3141-26-2 ]

3,4-Dibromothiophene

Similarity: 0.93

[ 3140-93-0 ]

2,3-Dibromothiophene

Similarity: 0.71

[ 40032-73-3 ]

3-Bromo-2-chlorothiophene

Similarity: 0.66

[ 60404-24-2 ]

3-Bromo-2-iodothiophene

Similarity: 0.66

[ 73882-41-4 ]

3-Bromo-4-iodothiophene

Similarity: 0.64

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[ CAS No. 872-31-1 ] {[proInfo.proName]}

Quality Control of [ 872-31-1 ]

Related Doc. of [ 872-31-1 ]

Product Citations

Product Details of [ 872-31-1 ]

Calculated chemistry of [ 872-31-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 872-31-1 ]

Application In Synthesis of [ 872-31-1 ]

[ 872-31-1 ] Synthesis Path-Upstream 1~7

[ 872-31-1 ] Synthesis Path-Downstream 1~14

Technical Information

Related Functional Groups of [ 872-31-1 ]

Bromides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 872-31-1 ]