CAS 1484-84-0 2-Piperidin-2-ylethanol (HCID 15144)

基本情報

CAS: 1484-84-0
標準SMILES: OCCC1CCCCN1
InChIKey: PTHDBHDZSMGHKF-UHFFFAOYSA-N
分子式: C7H15NO
平均分子量: 129.2 g/mol
単同位体質量: 129.1153641

名称と識別子

優先名称: 2-Piperidin-2-ylethanol
IUPAC: 2-piperidin-2-ylethanol
現地名: 2-ピペリジンエタノール
英語名: 2-Piperidineethanol
分子式: C7H15NO
分子量: 129.2

名称と別名

1484-84-02-(2-Hydroxyethyl)piperidine2-(piperidin-2-yl)ethanol2-Piperidin-2-ylethanol2-Piperidine ethanol2-(2-Piperidinyl)ethanolUNII-EHY6X8X6JQEHY6X8X6JQJ133CNSC 9261NSC-9261EINECS 216-059-2

名称をさらに表示

2-ピペリジンエタノールピペリジン-2-エタノール2-(2-ヒドロキシエチル)ピペリジン2-(2-ピペリジル)エタノールβ-(2-ピペリジル)エタノール2－ピペリジンエタノル2‐ピペリジンエタノール2-エタノールピペリジン2-ピペリジルエタノール2-エタノールピペリジン, 95%PIPERIDINE-2-ETHANOL(S)-2-Piperidineethanol2-PIPERIDIN-2-YL-ETHANOL2PPRE2-PIPERIDYLETHANOL2-Piperidenethanolβ-Piperidylethanol

AI3-36432PTHDBHDZSMGHKF-UHFFFAOYSA-EC 216-059-2RefChem:197930(+-)-2-PIPERIDINEETHANOLInChI=1/C7H15NO/c9-6-4-7-3-1-2-5-8-7/h7-9H,1-6H22-PIPERIDINEETHANOL2-(2-piperidyl)ethan-1-ol

データベース識別子

CAS: 1484-84-0
PubChem CID: 15144
DTXSID: DTXSID3044837
ChEMBL: CHEMBL3188566
UNII: EHY6X8X6JQ
EC Number: 216-059-2
Nikkaji: J133C

物性

構造計算による物性

XLogP: 0.4
極性表面積: 32.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 75.3

実験および物理化学的性質

LogP0.11

Collision Cross Section126.6 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3044837]

物理化学的性質

融点: 38 · 38-40 °C (lit.)
沸点: 234 °C · 234 °C (lit.)
比重(密度): 1.01 · 1.01
蒸気圧: 0.75 · 0.75-13.04Pa at 20-50℃
屈折率: 1.4749 · 1.4749 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール
外見: 結晶性低融点固体
酸解離定数(Pka): 15.15 · 15.15±0.10(Predicted)
色: 白色～淡黄色
臭い (Odor): Mild, sweet, nauseating-floral, warm-herbaceous odor of moderate tenacity.
水溶解度: 溶ける
Henry's Law Constant: 3.9 · 3.9×102 mol/(m3Pa) at 25℃, Du et al. (2017)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 86 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Piperidineethanol

2-Piperidineethanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Piperidineethanol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 01-09-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18066

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3263 8/PG 2
hs_code: 29339900
risk_code: 20/21/22-34-36/37/38
hazard_code: C,Xi
safety_code: 26-27-28-36/37/39-45-24/25
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

U.S. Production2023: <50,000 lb

General Manufacturing Information2-Piperidineethanol: ACTIVE

応用分野

使用2-Piperidineethanol is useful in preparation of a novel class of pyrazolopyrimidines as inhibitors of protein and checkpoint kinases useful in treatment and prophylaxis of HCV infection and other diseases such as cancer.