[ CAS No. 73220-38-9 ]

Name: 73220-38-9|3-Bromo-6-chloro-4H-chromen-4-one|98%
Brand: Ambeed
SKU: A297368
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Quality Control of [ 73220-38-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 73220-38-9 ]

Product Details of [ 73220-38-9 ]

CAS No. :	73220-38-9	MDL No. :	MFCD02093123
Formula :	C₉H₄BrClO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZILSBPAUJJBEFF-UHFFFAOYSA-N
M.W :	259.48	Pubchem ID :	3498945
Synonyms :

Calculated chemistry of [ 73220-38-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.19
TPSA :	30.21 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.029 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.11 mg/ml ; 0.000425 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00214 mg/ml ; 0.00000826 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

Safety of [ 73220-38-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 73220-38-9 ]

* 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 [ 73220-38-9 ]

[ 73220-38-9 ] Synthesis Path-Downstream 1~26

1
[ 288-32-4 ]
[ 73220-38-9 ]
[ 42879-93-6 ]
3-Bromo-6-chloro-2-imidazol-1-yl-chroman-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	at 80℃; for 0.5h;

Reference： [1]Cozzi; Pillan [Journal of Heterocyclic Chemistry, 1985, vol. 22, # 2, p. 441 - 443]

2
[ 73220-38-9 ]
[ 98-80-6 ]
[ 42972-67-8 ]

Yield	Reaction Conditions	Operation in experiment
71%	With sodium carbonate In water; benzene for 23h; Heating;

Reference： [1]Hoshino, Yukio; Miyaura, Norio; Suzuki, Akira [Bulletin of the Chemical Society of Japan, 1988, vol. 61, p. 3008 - 3010]

3
[ 73220-38-9 ]
[ 99875-04-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 0.5 h / 80 °C 2: 1 N NaOH / H₂O

Reference： [1]Cozzi; Pillan [Journal of Heterocyclic Chemistry, 1985, vol. 22, # 2, p. 441 - 443]

4
[ 123-75-1 ]
[ 75-15-0 ]
[ 73220-38-9 ]
[ 1187177-52-1 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: pyrrolidine; carbon disulfide With sodium methylate In N,N-dimethyl-formamide at 20℃; Stage #2: 3-bromo-6-chloro-4H-1-benzopyran-4-one In N,N-dimethyl-formamide at 20℃;

Reference： [1]Location in patent: experimental part Huang, Wei; Ding, Yu; Miao, Yan; Liu, Ming-Zhen; Li, Yan; Yang, Guang-Fu [European Journal of Medicinal Chemistry, 2009, vol. 44, # 9, p. 3687 - 3696]

5
[ 110-89-4 ]
[ 75-15-0 ]
[ 73220-38-9 ]
[ 1187177-53-2 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: piperidine; carbon disulfide With sodium methylate In N,N-dimethyl-formamide at 20℃; Stage #2: 3-bromo-6-chloro-4H-1-benzopyran-4-one In N,N-dimethyl-formamide at 20℃;

6
[ 73220-32-3 ]
[ 73220-38-9 ]

Yield	Reaction Conditions	Operation in experiment
72%	With [bis(acetoxy)iodo]benzene; potassium bromide at 20℃; for 12h;
	With bromine In chloroform at 0 - 23℃; for 0.0833333h;

Reference： [1]Lin, Yan; Liu, Yunyun; Wan, Jie-Ping [New Journal of Chemistry, 2020, vol. 44, # 19, p. 8120 - 8124]
[2]Location in patent: scheme or table Bryan, Marian C.; Biswas, Kaustav; Peterkin, Tanya A.N.; Rzasa, Robert M.; Arik, Leyla; Lehto, Sonya G.; Sun, Hong; Hsieh, Feng-Yin; Xu, Cen; Fremeau, Robert T.; Allen, Jennifer R. [Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 619 - 622]

7
[ 1450-74-4 ]
[ 73220-38-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 2 h / 100 °C 2: bromine / chloroform / 0.08 h / 0 - 23 °C

Reference： [1]Bryan, Marian C.; Biswas, Kaustav; Peterkin, Tanya A.N.; Rzasa, Robert M.; Arik, Leyla; Lehto, Sonya G.; Sun, Hong; Hsieh, Feng-Yin; Xu, Cen; Fremeau, Robert T.; Allen, Jennifer R. [Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 619 - 622]

8
[ 6342-64-9 ]
[ 73220-38-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: boron tribromide / dichloromethane / 1 h / -78 - 23 °C 2: 2 h / 100 °C 3: bromine / chloroform / 0.08 h / 0 - 23 °C

9
[ 55877-79-7 ]
[ 73220-38-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 619 - 622

10
[ 73220-38-9 ]
C₃₂H₃₁ClN₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; toluene / 16 h / 60 °C 2: hydrogenchloride / 1,4-dioxane; water / 16 h / Reflux 3: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / N,N-dimethyl-formamide / 16 h / 23 °C

11
[ 73220-38-9 ]
C₁₆H₉ClO₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; toluene / 16 h / 60 °C 2: hydrogenchloride / 1,4-dioxane; water / 16 h / Reflux

12
[ 73220-38-9 ]
C₁₆H₉ClO₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; toluene / 16 h / 60 °C 2: hydrogenchloride / 1,4-dioxane; water / 16 h / Reflux

13
[ 73220-38-9 ]
[ 1354928-69-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; toluene / 16 h / 60 °C 2: hydrogenchloride / 1,4-dioxane; water / 16 h / Reflux 3: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / N,N-dimethyl-formamide / 16 h / 23 °C

14
[ 73220-38-9 ]
[ 99769-19-4 ]
[ 1354928-52-1 ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In water; toluene at 60℃; for 16h;

Reference： [1]Location in patent: scheme or table Bryan, Marian C.; Biswas, Kaustav; Peterkin, Tanya A.N.; Rzasa, Robert M.; Arik, Leyla; Lehto, Sonya G.; Sun, Hong; Hsieh, Feng-Yin; Xu, Cen; Fremeau, Robert T.; Allen, Jennifer R. [Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 619 - 622]

15
[ 73220-38-9 ]
[ 99768-12-4 ]
[ 1354928-58-7 ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In water; toluene at 60℃; for 16h;

16
[ 38518-76-2 ]
[ 73220-38-9 ]
[ 1429426-11-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	With caesium carbonate In acetic acid for 8h; Reflux;

Reference： [1]Biswas, Pritam; Ghosh, Jaydip; Sarkar, Tapas; Maiti, Sourav; Bandyopadhyaya, Chandrakanta [Journal of Chemical Research, 2012, vol. 36, # 11, p. 623 - 625]

17
[ 1076-38-6 ]
[ 73220-38-9 ]
[ 1429426-11-8 ]

Yield	Reaction Conditions	Operation in experiment
80%	With 1,4-diaza-bicyclo[2.2.2]octane In acetonitrile for 5h; Reflux;

Reference： [1]Maiti, Sourav; Ghosh, Jaydip; Sarkar, Tapas; Bandyopadhyay, Chandrakanta [Journal of the Indian Chemical Society, 2013, vol. 90, # 9, p. 1497 - 1499]

18
[ 454-89-7 ]
[ 73220-38-9 ]
C₁₇H₈ClF₃O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With Quinuclidine; Ir[dF(CF₃)ppy]₂(dtbbpy)PF₆; NiBr₂*glyme; potassium carbonate; 4,4'-di-tert-butyl-2,2'-bipyridine In 1,4-dioxane at 20℃; for 38h; Inert atmosphere; Glovebox; Irradiation;

Reference： [1]Iaroshenko, Viktor O.; Mkrtchyan, Satenik [Journal of Organic Chemistry, 2020, vol. 85, # 11, p. 7152 - 7174]

19
[ 73220-38-9 ]
[ 52771-21-8 ]
6-chloro-3-(3-(trifluoromethoxy)benzoyl)-4H-chromen-4-one [ No CAS ]