5-Bromoisoquinolin-8-amine

HCID 16218302

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 90721-35-0
標準SMILES: Nc1ccc(Br)c2ccncc12
InChIKey: BTFXYVXBWMRHIB-UHFFFAOYSA-N
分子式: C9H7BrN2
平均分子量: 223.07 g/mol
単同位体質量: 221.97926

名称と識別子

優先名称: 5-Bromoisoquinolin-8-amine
IUPAC: 5-bromoisoquinolin-8-amine
英語名: 5-BROMO-8-ISOQUINOLINEAMINE
分子式: C9H7BrN2
分子量: 223.07

名称と別名

5-Bromoisoquinolin-8-amine90721-35-0DTXSID50584865RefChem:302048DTXCID50535630624-825-68-Amino-5-bromoisoquinoline5-Bromo-8-isoquinolineamine5-Bromoisoquinolin-8-ylamineMFCD092610475-BROMO-ISOQUINOLIN-8-YLAMINE8-ISOQUINOLINAMINE, 5-BROMO-

名称をさらに表示

8-Isoquinolinamine,5-bromo-(9CI)5-BROMO-8-ISOQUINOLINEAMINE ISO 9001：2015 REACH5-Bromoisoquinolin-8-amine, 5-Bromo-2-azanaphthalen-8-amine

CHEMBL4848146SCHEMBL2468235- Bromoisoquinolin-8-amine5-BROMO-8-ISOQUINOLINAMINESCHEMBL30319516BTFXYVXBWMRHIB-UHFFFAOYSA-N5-BROMO-8-AMINOISOQUINOLINE8-Amino-5-bromoisoquinoline, 90%

データベース識別子

CAS: 90721-35-0
PubChem CID: 16218302
DTXSID: DTXSID50584865
ChEMBL: CHEMBL4848146
EC Number: 624-825-6

物性

構造計算による物性

XLogP: 2.1
極性表面積: 38.9 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 186 · 186-190 °C
沸点: 370.3 · 370.3±27.0 °C(Predicted)
比重(密度): 1.649 · 1.649±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: 結晶性粉末
酸解離定数(Pka): 5.22 · 5.22±0.36(Predicted)
色: オフホワイトからブラウン
InChI: 1S/C9H7BrN2/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H,11H2
InChIKey: BTFXYVXBWMRHIB-UHFFFAOYSA-N
SMILES: Nc1ccc(Br)c2ccncc12

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (95.2%): Toxic if swallowed [Danger Acute toxicity, oral]；H319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (95.2%)；Eye Irrit. 2A (95.2%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2933499090
risk_code: 25-36
hazard_code: T
safety_code: 26-45
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects