4-ピロリジノピリジン

4-Pyrrolidinopyridine

HCID 75567CAS 2456-81-7

部分構造検索類似構造を探す

基本情報

標準SMILES: c1cc(N2CCCC2)ccn1
InChIKey: RGUKYNXWOWSRET-UHFFFAOYSA-N
分子式: C9H12N2
平均分子量: 148.2 g/mol
単同位体質量: 148.10004838

名称と識別子

優先名称: 4-Pyrrolidinopyridine
IUPAC: 4-pyrrolidin-1-ylpyridine
現地名: 4-ピロリジノピリジン
英語名: 4-Pyrrolidinopyridine
分子式: C9H12N2
分子量: 148.21

名称と別名

4-Pyrrolidinopyridine2456-81-7Pyridine, 4-(1-pyrrolidinyl)-4-pyrrolidino-pyridineDH59VKG9S4DTXSID90179299RefChem:526685DTXCID70101790219-534-24-(Pyrrolidin-1-yl)pyridine4-pyrrolidin-1-ylpyridine4-(1-Pyrrolidinyl)pyridine

名称をさらに表示

4-ピロリジノピリジン1-(4-ピリジル)ピロリジン4‐ピロリジノピリジン4-(ピロリジン-1-イル)ピリジン4-(1-ピロリジニル)ピリジン4-PPY4-PyrroL4-(1-PYRROLIDINO)PYRIDINEIOSTEROLidinopyridineTIMTEC-BB SBB004083Pyrrolidinyl pyridine

MFCD000064154-pyrrolidinylpyridineEINECS 219-534-2CHEMBL47548331-(4-Pyridyl)pyrrolidine4-(1-Pyrrolidinyl)pyridin4-pyrrolidin-1-yl-pyridine4-(1-Pyrrolidinyl)-pyridine; 4-(1-Pyrrolidino)pyridine; 4-(1-Pyrrolidinyl)pyridine; 4-(N-Pyrrolidinyl)pyridine

データベース識別子

CAS: 2456-81-7
PubChem CID: 75567
DTXSID: DTXSID90179299
ChEMBL: CHEMBL4754833
UNII: DH59VKG9S4
EC Number: 219-534-2
Nikkaji: J174K

物性

構造計算による物性

XLogP: 1.5
極性表面積: 16.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 113

物理化学的性質

融点: 54 · 54-58 °C(lit.)
沸点: 171 · 171-173 °C (20.2527 mmHg)
比重(密度): 1.0628 · 1.0628 (rough estimate)
屈折率: 1.5378 · 1.5378 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: 0.1 g/mL、透明 · メタノール: 0.1 g/mL、透明
酸解離定数(Pka): 9.58 · 9.58±0.10(Predicted)
外見: 結晶塊、結晶および/またはチャンク
色: 白色から黄色、薄茶色
PH: 10.5 · 10.5 (3g/l, H2O, 21℃)
水溶解度: 3 g/L · 3g/L（21℃）
BRN: 472443 · 472443
InChI: 1S/C9H12N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h3-6H,1-2,7-8H2
InChIKey: RGUKYNXWOWSRET-UHFFFAOYSA-N
SMILES: C1CCN(C1)c2ccncc2
CAS データベース: 2456 · 2456-81-7(CAS DataBase Reference)

化学的性質

化学的特性white to light brown crystalline mass

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

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

Aggregated GHS information provided per 47 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

Regulatory Information4-(1-Pyrrolidinyl) pyridine: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

F: 8-10-23
wgk: 3
ridadr: UN 2923 8/PG 3
hs_code: 29333999
risk_code: 25-34-41-23/24/25
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1B
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 2 件

説明4-Pyrrolidinopyridine is the pyridine derivative. It can be used as catalyst employed in polymerization reactions or Hypernucleophilic acylation catalyst. For example, it can be used as the catalyst for the geometry-selective (E-selective) acylation of tetrasubstituted α, α'-alkenediols. It can also be used as the ligand in metal complexes such as the Chloride and pseudohalide hydride-carbonyl ruthenium(II) complexes.

使用Catalyst employed in polymerization reactions. Ligand in metal complexes.