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5-Iodo-2-pyrimidinamine

5-Iodo-2-pyrimidinamine structure

CAS No:
1445-39-2
Formula:
C4H4IN3
Chemical Name:
5-Iodo-2-pyrimidinamine
Synonyms:
2-Pyrimidinamine,5-iodo-;Pyrimidine,2-amino-5-iodo-;5-Iodo-2-pyrimidinamine;2-Amino-5-iodopyrimidine;NSC 48224;5-Iodopyrimidin-2-ylamine
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

cream to brown crystalline powder

5-Iodo-2-pyrimidinamine Basic Attributes

Molecular Weight：

221

Exact Mass：

221.00

NSC Number：

48224

DSSTox ID：

DTXSID00286903

HScode：

2933599090

Characteristics

PSA：

51.8

XLogP3：

0.5

Density：

2.204±0.06 g/cm3(Predicted)

Melting Point：

224-226 °C

Boiling Point：

364.9±34.0 °C(Predicted)

Flash Point：

174.5±25.7 °C

Refractive Index：

1.720

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-41-37/38-22

safety instructions：

37/39-26-39

Marks：

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302-H315-H318-H335

GHS Classification：

|Danger|H302 (88.64%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

5-Iodo-2-pyrimidinamine Use and Manufacturing

Mixture of 2-aminopyrimidine (2.4 g, 25 mmol, 1.0 eq.) and elemental iodine (2.7 g, 10.7 mmol, 0.43eq.) was added to 60 ml of glacial acetic acid, and then added periodic acid (0.86 g, 3.76 mmol, 0.15 eq.) and 0.5 ml concentrated sulfuric acid dissolved in sulfuric acid solution 3 ml of water. Place reactions in a nitrogen atmosphere , the reaction was heated to 80 °C for 24 hours. The reaction was then poured into a saturated aqueous solution of sodium thiosulfate in until a clear solution, (200 ml × 3) and extracted with dichloromethane, the combined organic phase was dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure, after column chromatography silica gel to give a white solid 2-amino-5-iodopyrimidine (1.4 g, yield 22.2percent).To a solution of pyrimidin-2-amine (1.0 g, 0.010 mol) in DMSO (10 mL) was added iodine (3.2 g, 0.012 mol). The reaction mixture was stirred at 120°C for 1 h. The reaction mass was quenched in water and excess of iodine was neutralised with sodium metabisulphate. The reaction mass was extracted with ethyl acetate and concentrated to afford 0.400 g of the desired product.

Computed Properties

Molecular Weight:221.00
XLogP3:0.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:220.94499
Monoisotopic Mass:220.94499
Topological Polar Surface Area:51.8
Heavy Atom Count:8
Complexity:69.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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