CAS 486422-19-9 1-(3-Bromobenzenesulfonyl)-4-methylpiperazine (HCID 29402114)

基本情報

CAS: 486422-19-9
標準SMILES: CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIKey: XYSXYLKXIYXHPD-UHFFFAOYSA-N
分子式: C11H15BrN2O2S
平均分子量: 319.22 g/mol
単同位体質量: 318.00376082

名称と識別子

優先名称: 1-(3-Bromobenzenesulfonyl)-4-methylpiperazine
IUPAC: 1-(3-bromophenyl)sulfonyl-4-methylpiperazine
現地名: 1-[(3-ブロモベンゼン)スルホニル]-4-メチルピペラジン
英語名: 1-(3-Bromophenylsulfonyl)-4-methylpiperazine
分子式: C11H15BrN2O2S
分子量: 319.22

名称と別名

1-(3-bromobenzenesulfonyl)-4-methylpiperazineRefChem:423412969-719-3486422-19-91-(3-BROMOPHENYLSULFONYL)-4-METHYLPIPERAZINE1-((3-bromophenyl)sulfonyl)-4-methylpiperazine1-(3-bromophenyl)sulfonyl-4-methylpiperazine1-(3-Bromobenzene-1-sulfonyl)-4-methylpiperazine1-[(3-BROMOBENZENE)SULFONYL]-4-METHYLPIPERAZINEMFCD100007721-[(3-bromophenyl)sulfonyl]-4-methylpiperazineSCHEMBL2379666

名称をさらに表示

1-[(3-ブロモベンゼン)スルホニル]-4-メチルピペラジンPiperazine,1-[(3-bromophenyl)sulfonyl]-4-methyl-

DTXSID80651953XYSXYLKXIYXHPD-UHFFFAOYSA-NLUA42219AKOS005908685EN300-785241-(3-bromophenyl)sulfonyl-4-methyl-piperazineN102041-(3-bromo-benzenesulfonyl)-4-methyl-piperazine

データベース識別子

CAS: 486422-19-9
PubChem CID: 29402114
DTXSID: DTXSID80651953
EC Number: 969-719-3

物性

構造計算による物性

XLogP: 1.6
極性表面積: 49 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 347

物理化学的性質

沸点: 413.3 · 413.3±55.0 °C(Predicted)
比重(密度): 1.505 · 1.505±0.06 g/cm3(Predicted)
酸解離定数(Pka): 6.03 · 6.03±0.42(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+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.