5-フルオロ-2-ヒドロキシピリミジン

5-Fluoropyrimidin-2-one

HCID 101498CAS 2022-78-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=c1ncc(F)c[nH]1
InChIKey: HPABFFGQPLJKBP-UHFFFAOYSA-N
分子式: C4H3FN2O
平均分子量: 114.08 g/mol
単同位体質量: 114.02294094

概要

5-fluoro-1H-pyrimidin-2-one is an organohalogen compound and a member of pyrimidines.

名称と識別子

優先名称: 5-Fluoropyrimidin-2-one
IUPAC: 5-fluoro-1H-pyrimidin-2-one
現地名: 5-フルオロ-2-ヒドロキシピリミジン
英語名: 5-Fluoro-2-hydroxypyrimidine
分子式: C4H3FN2O
分子量: 114.08

名称と別名

2022-78-85-Fluoropyrimidin-2-one2-Hydroxy-5-fluoropyrimidine5-Fluoro-2(1H)-pyrimidinone1VXI7T1BI54-deoxy-5-fluorouracilNSC-529069DTXSID90174067RefChem:535999DTXCID60965585-fluoropyrimidin-2-ol5-Fluoro-2-hydroxypyrimidine

名称をさらに表示

5-フルオロ-2-ヒドロキシピリミジンCompound Fr143705-fluoro-2-pyrimidinone5-FLUORO-2(1H)-PYRIMIDONE

5-Fluoropyrimidin-2(1H)-one214290-48-95-fluoro-1H-pyrimidin-2-one2(1H)-Pyrimidinone, 5-fluoro-5-Fluoro-2-pyrimidinol5-fluoro-2-pyrimidone5-fluoro-pyrimidin-2-ol5-fluoropyrimid-2-one

データベース識別子

CAS: 2022-78-8、214290-48-9
PubChem CID: 101498
DTXSID: DTXSID90174067
ChEMBL: CHEMBL4303165
ChEBI: CHEBI:125539
UNII: 1VXI7T1BI5
EC Number: 624-556-4、851-599-8
Nikkaji: J648.108F

物性

構造計算による物性

XLogP: -0.4
極性表面積: 41.5 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 173

物理化学的性質

融点: 170 · 170-174 °C
比重(密度): 1.46 · 1.46±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 7.39 · 7.39±0.10(Predicted)
InChI: 1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
InChIKey: HPABFFGQPLJKBP-UHFFFAOYSA-N
SMILES: Oc1ncc(F)cn1

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用5-Fluoro-2-hydroxypyrimidine can be used as a reactant in the preparation of: Manganese fluoro(hydroxy)pyrimidinato aqua dinuclear complex [Mn2(Fpymo)4(H2O)4]. 2-Chloro-5-fluoropyrimidine by treating with POCl3.