[ CAS No. 79387-69-2 ] {[proInfo.proName]}

Name: 79387-69-2|5-Iodopyrimidin-2(1H)-one|95%
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2D 3D

Structure of 79387-69-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 79387-69-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 79387-69-2 ]

SDS Specification

Alternatived Products of [ 79387-69-2 ]

Product Details of [ 79387-69-2 ]

CAS No. :	79387-69-2	MDL No. :	MFCD00130245
Formula :	C₄H₃IN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVHCYDBPRLPQMP-UHFFFAOYSA-N
M.W :	221.98	Pubchem ID :	11959096
Synonyms :

Calculated chemistry of [ 79387-69-2 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.57
TPSA :	45.75 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.04 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (Ali) :	-0.46
Solubility :	77.0 mg/ml ; 0.347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.675 mg/ml ; 0.00304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Safety of [ 79387-69-2 ]

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 [ 79387-69-2 ]

* 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 [ 79387-69-2 ]
Downstream synthetic route of [ 79387-69-2 ]

[ 79387-69-2 ] Synthesis Path-Upstream 1~4

1
[ 38353-09-2 ]
[ 79387-69-2 ]

Reference： [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1985, vol. 39, # 8, p. 691 - 696
[2] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1983, vol. 37, # 4, p. 345 - 350
[3] Journal of Organic Chemistry, 2011, vol. 76, # 15, p. 6075 - 6087
[4] Patent: CN107540718, 2018, A, . Location in patent: Paragraph 0053-0059; 0080

2
[ 38353-09-2 ]
[ 79387-69-2 ]

Yield	Reaction Conditions	Operation in experiment
94%	at 20℃; for 16 h; Darkness	To a solution of pyrimidin-2-ol hydrochloride (5) (12.306 g, 93 mmol) in methanol (357 ml) was added iodine (27.2 g, 107 mmol). The dark purple mixture was stirred at room temperature until all iodine had dissolved. Pulverized silver(I) sulfate (33.4 g, 107 mmol) was added, in one portion, and the mixture was allowed to stir for 16 h in the dark. The yellow Agl precipitate was filtered and the filter cake washed with methanol. The filtrate was treated dropwise with a 50percent aq. KOH solution until pH 10 forming a heavy white precipitate. The resulting alkaline mixture was neutralized (pH 7) with acetic acid and rotoevaporated to dryness in vacuo. The solid residue was suspended in boiling water (-500 mL) and allowed to boil for 30 minutes. Additional water was added portion wise and the heating was continued until a yellow solution was obtained. The solution was allowed to cool to room temperature and placed in fridge for three days. The resulting suspension was filtered with suction, washed with cold water and dried to give compound 6, 5-iodopyrimidin-2(lH)-one (19.34 g, 87 mmol, 94 percent yield) as a yellow solid. MR (500 MHz, DMSO-d₆) δ 8.43 (s, 2H), 12.21 (s, 1H); LRMS (ESI) [M-H]- calculated for C₁₂¹³C₄H₃IN₂0 221.9, found 220.9

Reference： [1] Patent: WO2018/143893, 2018, A1, . Location in patent: Page/Page column 6; 22; 24; 25

3
[ 557-01-7 ]
[ 79387-69-2 ]

Yield	Reaction Conditions	Operation in experiment
77.5%	With N-iodo-succinimide In N,N-dimethyl-formamide	EXAMPLE 3 1-(2-Deoxy-β-D-Ribofuranosyl)-5-iodo-2-pyrimidinone 2-Pyrimidinone (6 g, 62.44 mmol) and N-iodosuccinimide (14.7 g, 65.3 mmol) in dry DMF (30 ml) were stirred for 48 hours at room temperature with the exclusion of both light and moisture. The mixture was added to ether (50 ml) with stirring and the supernatant was decanted. The precipitate was collected by filtration, repeatedly washed with acetone and finally with methanol, until the filtrate became light yellow. After drying in vacuo the yellow granular product, 5-iodo-2(1H)-pyrimidinone, appeared to be pure by tlc and spectra, but the elemental analysis indicated that it was contaminated with a trace amount of DMF. Yield: 11.35 g (77.5percent).
77.5%	With N-iodo-succinimide In N,N-dimethyl-formamide	EXAMPLE 3 1-(2-Deoxy-beta-D-Ribofuranosyl)-5-iodo-2-pyrimidinone 2-Pyrimidinone (6 g, 62.44 mmol) and N-iodosuccinimide (14.7 g, 65.3 mmol) in dry DMF (30 ml) were stirred for 48 hours at room temperature with the exclusion of both light and moisture. The mixture was added to ether (50 ml) with stirring and the supernatant was decanted. The precipitate was collected by filtration, repeatedly washed with acetone and finally with methanol, until the filtrate became light yellow. After drying in vacuo the yellow granular product, 5-iodo-2(1H)-pyrimidinone, appeared to be pure by tlc and spectra, but the elemental analysis indicated that it was contaminated with a trace amount of DMF. Yield: 11.35 g (77.5percent).

Reference： [1] Journal of Medicinal Chemistry, 1985, vol. 28, # 7, p. 904 - 910
[2] Patent: US4895937, 1990, A,
[3] Patent: US4782142, 1988, A,

4
[ 79387-69-2 ]
[ 32779-38-7 ]

Reference： [1] Journal of Heterocyclic Chemistry, 2015, vol. 52, # 4, p. 1062 - 1074
[2] CrystEngComm, 2017, vol. 19, # 22, p. 3026 - 3036
[3] Organic Process Research and Development, 2007, vol. 11, # 2, p. 237 - 240

[ 79387-69-2 ] Synthesis Path-Downstream 1~4

1
[ 38353-09-2 ]
[ 79387-69-2 ]

Reference： [1]Organic Process Research and Development,2007,vol. 11,p. 237 - 240

2
[ 79387-69-2 ]
[ 32779-38-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,2015,vol. 52,p. 1062 - 1074
[2]CrystEngComm,2017,vol. 19,p. 3026 - 3036
[3]Organic Process Research and Development,2007,vol. 11,p. 237 - 240

3
[ 3601-90-9 ]
[ 79387-69-2 ]
[ 96245-84-0 ]

Yield	Reaction Conditions	Operation in experiment
		the 468kg of methylene chloride placed into the reaction tank, then sequentially added 63kg N,O-Bis(trimethylsilyl)trifluoroacetamide, and 27kg of 5-iodo-2-pyrimidinone to the system, turn on the stirring, and the system is heated up to 35C in the open bath to incubate the reaction for 14 hours. The reaction system was cooled down to -35C under nitrogen protection, and a well-dispersed anhydrous tin tetrachloride/dichloromethane solution (dichloromethane 72 kg, tin tetrachloride 16 kg) was added dropwise. After the addition was completed, 1-chloro-3,5-di-p-chlorobenzoyloxy-2-deoxy-D-ribose (54.6 kg) was added to the reaction system at a controlled temperature of -35C, and the reaction was carried out at -35C. The reaction was terminated when the 1-chloro-3,5-di-p-chlorobenzoyloxy-2-deoxy-D-ribose content was less than 2 wt.%. At 10 C ,the reaction solution was added to configured 10 C sodium bicarbonate solution (Sodium bicarbonate solid 81kg, purified water 270kg) to carry out quenching. incubated stirring for 1 hour and allowed to stand for 2 hours. After filtration, filtrate A and filter cake were obtained. Filter cake washed with dichloromethane 27kg, filtered to give filtrate B. The filtrate A and the filtrate B were combined and allowed to stand to separate the layers, in the obtained organic phase 18kg of Anhydrous magnesium sulfate was added to carry out drying for 1hour. Filtration, filter cake was discarded, the filtrate was concentrated under reduced pressure at 45 C in an external bath and concentrated to a total volume of about 150L; After adding ethyl acetate 72.9kg to the concentrate, it was further concentrated in an external bath at 45C and concentrated to a total volume of about 150L; again, the addition of ethyl acetate 67.5kg to the concentrate, the external bath at 45 C, continue to concentrate and concentrate to a total volume of about 150L; Then, 40.5 kg of ethyl acetate was added to the concentrated solution. After the external bath was at 45C, the mixture was further concentrated and concentrated to a total volume of about 150L. After the completion of concentration, stirring at 45 C for 0.5 hours, and then cooled to 15 C, stirring for 10 minutes, opened flat-plate centrifuge for filtration; The resulting filter cake was added to ethyl acetate, warmed to 45 C and stirred for 0.5 hour. The system was then cooled to 15 C, stirred for 10 minutes, and the flat-plate centrifuge was turned on for filtration. The filter cake was rinsed with 21.6 kg of ethyl acetate and filtered to give a wet product. Placed the wet product in a vacuum oven and vacuum dried at 35 C for 15 hours to obtain 1 - [ (3,5-di-p-chlorobenzoyloxy)- 2-deoxy-beta-erythro-pentafuryl] -5-Iodo-2-pyrimidinone.

Reference： [1]Patent: CN107540718,2018,A .Location in patent: Paragraph 0060-0067; 0086

4
[ 38353-09-2 ]
[ 79387-69-2 ]

Yield	Reaction Conditions	Operation in experiment
94%	With methanol; iodine; silver sulfate; at 20℃; for 16h;Darkness;	To a solution of <strong>[38353-09-2]pyrimidin-2-ol hydrochloride</strong> (5) (12.306 g, 93 mmol) in methanol (357 ml) was added iodine (27.2 g, 107 mmol). The dark purple mixture was stirred at room temperature until all iodine had dissolved. Pulverized silver(I) sulfate (33.4 g, 107 mmol) was added, in one portion, and the mixture was allowed to stir for 16 h in the dark. The yellow Agl precipitate was filtered and the filter cake washed with methanol. The filtrate was treated dropwise with a 50percent aq. KOH solution until pH 10 forming a heavy white precipitate. The resulting alkaline mixture was neutralized (pH 7) with acetic acid and rotoevaporated to dryness in vacuo. The solid residue was suspended in boiling water (-500 mL) and allowed to boil for 30 minutes. Additional water was added portion wise and the heating was continued until a yellow solution was obtained. The solution was allowed to cool to room temperature and placed in fridge for three days. The resulting suspension was filtered with suction, washed with cold water and dried to give compound 6, 5-iodopyrimidin-2(lH)-one (19.34 g, 87 mmol, 94 percent yield) as a yellow solid. MR (500 MHz, DMSO-d6) delta 8.43 (s, 2H), 12.21 (s, 1H); LRMS (ESI) [M-H]- calculated for C1213C4H3IN20 221.9, found 220.9

Reference： [1]Patent: WO2018/143893,2018,A1 .Location in patent: Page/Page column 6; 22; 24; 25

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H200	Unstable explosive
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H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 79387-69-2 ] {[proInfo.proName]}

Quality Control of [ 79387-69-2 ]

Related Doc. of [ 79387-69-2 ]

Product Details of [ 79387-69-2 ]

Calculated chemistry of [ 79387-69-2 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 79387-69-2 ]

[ 79387-69-2 ] Synthesis Path-Upstream 1~4

[ 79387-69-2 ] Synthesis Path-Downstream 1~4

Related Functional Groups of [ 79387-69-2 ]

Amides

Related Parent Nucleus of [ 79387-69-2 ]

Pyrimidines

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[ 79387-69-2 ]

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[ 79387-69-2 ]