1-(フェニルスルホニル)ピペラジン

1-(Benzenesulfonyl)piperazine

HCID 808712CAS 14172-55-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=S(=O)(c1ccccc1)N1CCNCC1
InChIKey: NANQJUFFKXWVJR-UHFFFAOYSA-N
分子式: C10H14N2O2S
平均分子量: 226.3 g/mol
単同位体質量: 226.07759887

名称と識別子

優先名称: 1-(Benzenesulfonyl)piperazine
IUPAC: 1-(benzenesulfonyl)piperazine
現地名: 1-(フェニルスルホニル)ピペラジン
英語名: 1-Benzenesulfonyl-piperazine
分子式: C10H14N2O2S
分子量: 226.3

名称と別名

1-(benzenesulfonyl)piperazineRefChem:427081675-198-01-(phenylsulfonyl)piperazine14172-55-51-Benzenesulfonyl-piperazinePiperazine, 1-(phenylsulfonyl)-1-Benzenesulfonylpiperazine1-Phenylsulfonyl-piperazine1-benzenesulfonyl piperazineMFCD021828041-(phenylsulphonyl)piperazine

名称をさらに表示

1-(フェニルスルホニル)ピペラジン1-フェニルスルホニルピペラジンAKOS B003962AKOS MSC-0756AKOS BBS-00003688IFLAB-BB F1986-0009CHEMBRDG-BB 3003962ART-CHEM-BB B003962TIMTEC-BB SBB009226SALOR-INT L204471-1EA

1-Phenyl sulfonyl piperazine(phenylsulfonyl)piperazineF1986-0009Piperazine,1-(phenylsulfonyl)-Enamine_004678benzenesulfonyl piperazine4-Phenylsulfonylpiperazine4-benzenesulfonylpiperazine

データベース識別子

CAS: 14172-55-5
PubChem CID: 808712
DTXSID: DTXSID00355603
ChEMBL: CHEMBL1877230
EC Number: 675-198-0

物性

構造計算による物性

XLogP: 0.4
極性表面積: 57.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 285

実験および物理化学的性質

Solubility26.6 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 111 · 111-112°C
沸点: 377.4 · 377.4±52.0 °C(Predicted)
比重(密度): 1.251 · 1.251±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 7.86 · 7.86±0.10(Predicted)
CAS データベース: 14172 · 14172-55-5(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 3 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (66.7%)