CAS 132710-90-8 1-Boc-4-(3-hydroxypropyl)piperazine (HCID 16217800)

基本情報

CAS: 132710-90-8
標準SMILES: CC(C)(C)OC(=O)N1CCN(CCCO)CC1
InChIKey: LRYRQGKGCIUVON-UHFFFAOYSA-N
分子式: C12H24N2O3
平均分子量: 244.33 g/mol
単同位体質量: 244.17869263

名称と識別子

優先名称: 1-Boc-4-(3-hydroxypropyl)piperazine
IUPAC: tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate
英語名: 4-(2-HYDROXY-PROPYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
分子式: C12H24N2O3
分子量: 244.33

名称と別名

1-Boc-4-(3-hydroxypropyl)piperazineRefChem:430091636-723-9132710-90-8TERT-BUTYL 4-(3-HYDROXYPROPYL)PIPERAZINE-1-CARBOXYLATEMFCD067980901-Piperazinecarboxylic acid, 4-(3-hydroxypropyl)-, 1,1-dimethylethyl ester4-(2-HYDROXY-PROPYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERSCHEMBL214593orb3175757SCHEMBL5216019DTXSID30584565

名称をさらに表示

1-Boc-4-(3-hydroxypropyl)piperazine,97%tert-Butyl 4-(2-hydroxypropyl)piperazine-1-carboxylatetert-Butyl 4-(3-hydroxy-propyl)-1-piperazinecarboxylate1,1-Dimethylethyl 4-(3-hydroxypropyl)-1-piperazinecarboxylate4-(2-HYDROXYPROPYL)-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER

LRYRQGKGCIUVON-UHFFFAOYSA-NHFA71090AKOS008857305CS-W012736GS-5891SB40810AC-14216SY099191

データベース識別子

CAS: 132710-90-8
PubChem CID: 16217800
DTXSID: DTXSID30584565
EC Number: 636-723-9

物性

構造計算による物性

XLogP: 0.6
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: 5
重原子数: 17
形式電荷: 0
複雑度: 243

物理化学的性質

融点: 73 · 73-77 °C (lit.)
沸点: 355.8 · 355.8±37.0 °C(Predicted)
比重(密度): 1.074 · 1.074±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 15.1 · 15.10±0.10(Predicted)
外見: 個体
InChI: 1S/C12H24N2O3/c1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10-15/h15H,4-10H2,1-3H3
InChIKey: LRYRQGKGCIUVON-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)N1CCN(CCCO)CC1
CAS データベース: 132710 · 132710-90-8

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 40 reports by companies from 3 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 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2924297099
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 6.1
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects