4-ヨード-2-(メチルチオ)ピリミジン

4-Iodo-2-(methylthio)pyrimidine

HCID 3858901

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1122-74-3
標準SMILES: CSc1nccc(I)n1
InChIKey: SECBGKYJKCNDID-UHFFFAOYSA-N
分子式: C5H5IN2S
平均分子量: 252.08 g/mol
単同位体質量: 251.92181716

名称と識別子

優先名称: 4-Iodo-2-(methylthio)pyrimidine
IUPAC: 4-iodo-2-methylsulfanylpyrimidine
現地名: 4-ヨード-2-(メチルチオ)ピリミジン
英語名: 4-Iodo-2-(methylthio)pyrimidine
分子式: C5H5IN2S
分子量: 252.08

名称と別名

4-Iodo-2-(methylthio)pyrimidine1122-74-3DTXSID50397457RefChem:524167DTXCID80348316689-840-24-iodo-2-methylsulfanylpyrimidine4-iodo-2-(methylsulfanyl)pyrimidine4-lodo-2-(methylthio)pyrimidine4-iodo-2-methylsulfanyl-pyrimidineMFCD013190204-Iodo-2-(methylsulphanyl)pyrimidine

名称をさらに表示

4-ヨード-2-(メチルチオ)ピリミジン4-IODO-2-(METHYLTHIO)PYRIMIDINE ISO 9001：2015 REACH4-Iodo-2-(methylsulphanyl)pyrimidine, 4-Iodo-2-(methylthio)-1,3-diazine

Pyrimidine, 4-iodo-2-(methylthio)-4-Iodo-2-methylthiopyrimidine4-IODO-2-(METHYLTHIO)-PYRIMIDINE2-methylthio4-iodopyrimidine2-methylthio-4-iodopyrimidineSCHEMBL164463SECBGKYJKCNDID-UHFFFAOYSA-NAKOS015852584

データベース識別子

CAS: 1122-74-3
PubChem CID: 3858901
DTXSID: DTXSID50397457
EC Number: 689-840-2
Nikkaji: J980.772A

物性

構造計算による物性

XLogP: 1.7
極性表面積: 51.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 91

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 45 · 45-47 °C
沸点: 307 · 307.0±15.0 °C(Predicted)
比重(密度): 2 · 2.00±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
外見: solid
酸解離定数(Pka): -0.59 · -0.59±0.20(Predicted)
色: Brown
InChI: InChI=1S/C5H5IN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKey: SECBGKYJKCNDID-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(I)=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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