CAS 1450-85-7 2-Mercaptopyrimidine (HCID 1550489)

基本情報

CAS: 1450-85-7
標準SMILES: S=c1nccc[nH]1
InChIKey: HBCQSNAFLVXVAY-UHFFFAOYSA-N
分子式: C4H4N2S
平均分子量: 112.16 g/mol
単同位体質量: 112.00951931

名称と識別子

優先名称: 2-Mercaptopyrimidine
IUPAC: 1H-pyrimidine-2-thione
英語名: pyrimidine-1-thiol
分子式: C4H6N2S
分子量: 114.16884

名称と別名

2-Mercaptopyrimidine1450-85-7Pyrimidine-2-thiol2-ThiopyrimidineDTXSID6049220CHEBI:53576NSC-48073NSC-193522T72Z5M7P5TDTXCID80290762-mercapto pyrimidineRefChem:870945

名称をさらに表示

pyrimidine-1-thiol

215-917-32-PyrimidinethiolPyrimidine-2(1H)-thione2(1H)-Pyrimidinethione131242-36-91H-pyrimidine-2-thionePyrimidinethione2-Pyrimidinethione

データベース識別子

CAS: 1450-85-7、53745-18-9
PubChem CID: 1550489
DTXSID: DTXSID6049220
ChEMBL: CHEMBL1688952
ChEBI: CHEBI:53576
UNII: T72Z5M7P5T
EC Number: 215-917-3、258-741-2
Nikkaji: J208.747B

物性

構造計算による物性

XLogP: -1.1
極性表面積: 56.5 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 137

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): 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+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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.