5-ニトロイソキノリン

5-Nitroisoquinoline

HCID 69085CAS 607-32-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cccc2cnccc12
InChIKey: PYGMPFQCCWBTJQ-UHFFFAOYSA-N
分子式: C9H6N2O2
平均分子量: 174.16 g/mol
単同位体質量: 174.04292743

名称と識別子

優先名称: 5-Nitroisoquinoline
IUPAC: 5-nitroisoquinoline
現地名: 5-ニトロイソキノリン
英語名: 5-Nitroisoquinoline
分子式: C9H6N2O2
分子量: 174.16

名称と別名

5-Nitroisoquinoline607-32-9DTXSID00209511RefChem:103271DTXCID50132002210-133-8Isoquinoline, 5-nitro-5-Nitro-isoquinolineMFCD00006905MLS002637661NSC 3017Maybridge1_001820

名称をさらに表示

5-ニトロイソキノリン5‐ニトロイソキノリンIsoquinoline,5-nitro-5-Nitroisoquinoline 98%5-Nitroisoquinoline?New5-Nitroisoquinoline, 98+%5-Nitroisoquinoline98%Or99%5-Nitroisoquinoline, 98% 10GR5-Nitroisoquinoline in isooctane5-Nitroisoquinoline ISO 9001：2015 REACH

5-Nitroisoquinoline, 98%Oprea1_032003CHEMBL353253SCHEMBL1010663SCHEMBL4854082SCHEMBL29674805HMS546K16PYGMPFQCCWBTJQ-UHFFFAOYSA-

データベース識別子

CAS: 607-32-9
PubChem CID: 69085
DTXSID: DTXSID00209511
ChEMBL: CHEMBL353253
EC Number: 210-133-8
Nikkaji: J74D

物性

構造計算による物性

XLogP: 1.9
極性表面積: 58.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 202

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 106 · 106-109 °C (lit.)
沸点: 305.12 °C · 305.12°C (rough estimate)
比重(密度): 1.3146 · 1.3146 (rough estimate)
屈折率: 1.5651 · 1.5651 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.55 · 3.55±0.13(Predicted)
外見: powder to crystal
色: Light yellow to Amber to Dark green
BRN: 134858 · 134858
InChI: 1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H
InChIKey: PYGMPFQCCWBTJQ-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cccc2cnccc12
CAS データベース: 607 · 607-32-9(CAS DataBase Reference)

化学的性質

化学的特性light yellow crystal powder

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 43 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29334900
risk_code: 36/37/38-38-20/21/22-40
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-37/39-36/37/39-36-22
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用5-Nitroisoquinoline (cas# 607-32-9) is a compound useful in organic synthesis.

一般的な説明5-Nitroisoquinoline reacted with vinylmagnesium bromide to form a number of pyrroloisoquinolines. 5-Nitroisoquinoline derivatives (potential antimalarial drugs) were evaluated for mutagenic (MUT) and chromosome-damaging (CHR) activities by the Salmonella test.