6,7-ジヒドロ-5H-シクロペンタ[b]ピリジン

Pyrindan

HCID 68292CAS 533-37-9

部分構造検索類似構造を探す

基本情報

標準SMILES: c1cnc2c(c1)CCC2
InChIKey: KRNSYSYRLQDHDK-UHFFFAOYSA-N
分子式: C8H9N
平均分子量: 119.16 g/mol
単同位体質量: 119.07349929

概要

structure in first source

名称と識別子

優先名称: Pyrindan
IUPAC: 6,7-dihydro-5H-cyclopenta[b]pyridine
現地名: 6,7-ジヒドロ-5H-シクロペンタ[b]ピリジン
英語名: Cyclopenta[b]pyridine
分子式: C8H9N
分子量: 119.16

名称と別名

2,3-Cyclopentenopyridine533-37-96,7-Dihydro-5H-cyclopenta[b]pyridinePyrindan5H-1-Pyrindine, 6,7-dihydro-6,7-Dihydro-5H-cyclopenta(b)pyridine5H-cyclopenta[b]pyridine, 6,7-dihydro-6,7-dihydro-5H-[1]pyrindineEINECS 208-564-118Z19A103WDTXSID702014466,7-DIHYDRO-5H-PYRINDINE

名称をさらに表示

6,7-ジヒドロ-5H-シクロペンタ[b]ピリジン2,3-シクロペンテノピリジン4-アザインダン6,7-ジヒドロ-5H-1-ピリンジン5H,6H,7H-シクロペンタ[b]ピリジン1-pyrindan7-AzaindaneCyclopentenopyridineyclopenta[b]pyridine2,3-CYCLOPENTAPYRIDINE3-Cyclopentenopyridine2,3-CYDOPENTENO PYRIDINE1H-cyclopenta[b]pyridine

6,7-DIHYDRO-5H-(1)PYRINDINE5H-CYCLOPENTA(B)PYRIDINE, 6,7-DIHYDRO-RefChem:870965DTXCID701239376,7Dihydro5Hcyclopenta(b)pyridine208-564-1InChI=1/C8H9N/c1-3-7-4-2-6-9-8(7)5-1/h2,4,6H,1,3,5HCyclopenta[b]pyridine

データベース識別子

CAS: 533-37-9
PubChem CID: 68292
DTXSID: DTXSID70201446
UNII: 18Z19A103W
EC Number: 208-564-1
Nikkaji: J147.225I

物性

構造計算による物性

XLogP: 1.5
極性表面積: 12.9 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 101

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Pyridines

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physical DescriptionDark brown liquid; [Aldrich MSDS]

物理化学的性質

融点: 117 °C · 117 °C
沸点: 87 · 87-88 °C/11 mmHg (lit.)
比重(密度): 1.018 g/mL · 1.018 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.544(lit.)
闪点: 153 °F · 153 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: clear liquid
酸解離定数(Pka): 6.19 · 6.19±0.20(Predicted)
色: Colorless to Red to Green
InChI: 1S/C8H9N/c1-3-7-4-2-6-9-8(7)5-1/h2,4,6H,1,3,5H2
InChIKey: KRNSYSYRLQDHDK-UHFFFAOYSA-N
SMILES: C1Cc2cccnc2C1
CAS データベース: 533 · 533-37-9(CAS DataBase Reference)
NISTの化学物質情報: 5 H-1-Pyrindine, · 5H-1-Pyrindine, 6,7-dihydro-(533-37-9)

化学的性質

化学的特性CLEAR COLORLESS TO BROWNISH LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, 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

Regulatory InformationChemical: 5H-1-Pyrindine, 6,7-dihydro-

Hazards SummaryA skin and strong eye irritant; [Aldrich MSDS] See Pyridine.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29333990
risk_code: 36/37/38
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用2,3-Cyclopentenopyridine is used as reactant/reagent for ruthenium-mediated dual catalytic reactions of isoquinoline via C-H activation and dearomatization for isoquinolone.

一般的な説明The structural properties of 2,3-cyclopentenopyridine using spectroscopic and computational techniques have been studied. 2,3-Cyclopentenopyridine is present in the side chain of cefpirome (HR 810), a new cephalosporin.