1-BOC-4-(2-ヒドロキシエチル)ピペラジン

Tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

HCID 735736

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 77279-24-4
標準SMILES: CC(C)(C)OC(=O)N1CCN(CCO)CC1
InChIKey: VRXIOAYUQIITBU-UHFFFAOYSA-N
分子式: C11H22N2O3
平均分子量: 230.3 g/mol
単同位体質量: 230.16304256

名称と識別子

優先名称: Tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
現地名: 1-BOC-4-(2-ヒドロキシエチル)ピペラジン
英語名: tert-Butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
分子式: C11H22N2O3
分子量: 230.3

名称と別名

77279-24-4Tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylateDTXSID20352816RefChem:383472DTXCID40303880627-816-51-Boc-4-(2-hydroxyethyl)piperazineMFCD00728947867359-85-1tert-butyl 4-(2-hydroxyethyl)tetrahydro-1(2h)-pyrazinecarboxylate1-Piperazinecarboxylic acid, 4-(2-hydroxyethyl)-, 1,1-dimethylethyl ester1,1-Dimethylethyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

名称をさらに表示

1-BOC-4-(2-ヒドロキシエチル)ピペラジン4-(2-ヒドロキシエチル)ピペラジン-1-カルボン酸TERT-ブチルBUTTPARK 46\04-31Boc-Piperazine-OHBOC-N-(2-HYDROXYETHYL)PIPERAZINE1-Boc-4-(2-hydroxyethyl)-piperaziN-Boc-N’-(2-hydroxyethyl)-piperazine1-Boc-4-(2-hydroxyethyl)piperazine 97%N-BOC-Nzzhlxy-(2-hydroxyethyl)piperazinetert-Butyl 4-(2-hydroxyethyl)piperazine-1-4-(2-HYDROXYETHYL)PIPERAZINE-1-CARBOXYLATE

tert-butyl 4-(2-hydroxyethyl)piperazinecarboxylate1-Boc-4-(2-hydroxyethyl)-piperazineSCHEMBL39756N-Boc-4-hydroxyethylpiperazinetert-butyl 4-(2-hydroxyethyl)-1-piperazinecarboxylateSCHEMBL15474971VRXIOAYUQIITBU-UHFFFAOYSA-N4-(2-hydroxyethyl)piperazine-1-carboxylic acid tert-butyl ester

データベース識別子

CAS: 77279-24-4
PubChem CID: 735736
DTXSID: DTXSID20352816
EC Number: 627-816-5
Nikkaji: J1.180.089K

物性

構造計算による物性

XLogP: 0.2
極性表面積: 53 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: 4
重原子数: 16
形式電荷: 0
複雑度: 230

物理化学的性質

融点: 38 · 38-42 °C
沸点: 114 °C · 114°C 0,1mm
比重(密度): 1.092 · 1.092±0.06 g/cm3(Predicted)
闪点: 110 °C · 110 °C
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 14.96 · 14.96±0.10(Predicted)
外見: 個体
色: 白色～薄茶色
InChI: InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-6-4-12(5-7-13)8-9-14/h14H,4-9H2,1-3H3
InChIKey: VRXIOAYUQIITBU-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(CCO)CC1
CAS データベース: 77279 · 77279-24-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (91.1%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2933599590
risk_code: 36/37/38-50-25
hazard_code: C,N,T
hazard_note: Irritant
safety_code: 26-36/37/39-61-45
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1
ストレージクラス: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects