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5-Iodo-2-pyrimidone

5-Iodo-2-pyrimidone structure

CAS No:
79387-69-2
Formula:
C4H3IN2O
Chemical Name:
5-Iodo-2-pyrimidone
Synonyms:
2-Hydroxy-5-Iodopyrimidine;2(1H)-Pyrimidinone, 5-iodo-;5-IodopyriMidin-2(1H)-one;5-iodo-1H-pyrimidin-2-one;5-Iodopyrimidin-2(1H);5-Iodo-2-pyrimidone
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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5-Iodo-2-pyrimidone Basic Attributes

Molecular Weight：

221.98

Exact Mass：

221.929001

NSC Number：

754229

DSSTox ID：

DTXSID20474784

HScode：

2933599090

Characteristics

PSA：

41.5

XLogP3：

-0.1

Density：

2.3±0.1 g/cm3

Flash Point：

191.8±25.7 °C

Refractive Index：

1.699

5-Iodo-2-pyrimidone Use and Manufacturing

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-dEXAMPLE 3 EXAMPLE 3

Computed Properties

Molecular Weight:221.98
XLogP3:-0.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:221.92901
Monoisotopic Mass:221.92901
Topological Polar Surface Area:41.5
Heavy Atom Count:8
Complexity:173
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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5-Iodo-2-pyrimidone

CAS No.: 79387-69-2

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