2-(Benzylthio)pyrimidine-4,6-diol

HCID 178516652CAS 148020-95-5

基本情報

標準SMILES: Oc1cc(O)nc(SCc2ccccc2)n1
InChIKey: QAISFVUWGZBCDK-UHFFFAOYSA-N
分子式: C11H10N2O2S
平均分子量: 234.28 g/mol
単同位体質量: 234.04629874

名称と識別子

優先名称: 2-(Benzylthio)pyrimidine-4,6-diol
IUPAC: 2-benzylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

名称と別名

2-(BENZYLTHIO)PYRIMIDINE-4,6-DIOL148020-95-52-(benzylthio)-6-hydroxypyrimidin-4(3H)-one2-(benzylthio)-6-hydroxy-4(1H)-pyrimidinone2-Benzylsulfanyl-pyrimidine-4,6-diol2-(benzylsulfanyl)pyrimidine-4,6-diolCambridge id 5174593Cambridge id 5808443Oprea1_003478Oprea1_574143MLS000061153SCHEMBL490098

名称をさらに表示

CHEMBL1483419QAISFVUWGZBCDK-UHFFFAOYSA-NHMS2421G09STK213744STK830807AKOS000575265AKOS0032422352-(benzylsulfanyl)-4,6-pyrimidinediol

データベース識別子

CAS: 148020-95-5
PubChem CID: 774009

物性

構造計算による物性

XLogP: 1.6
極性表面積: 87 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 333

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.