CAS 74420-15-8 3-Bromo-1H-pyrrolo[2,3-b]pyridine (HCID 5523659)

基本情報

CAS: 74420-15-8
標準SMILES: Brc1c[nH]c2ncccc12
InChIKey: VJDGIJDCXIEXPF-UHFFFAOYSA-N
分子式: C7H5BrN2
平均分子量: 197.03 g/mol
単同位体質量: 195.96361

名称と識別子

優先名称: 3-Bromo-1H-pyrrolo[2,3-b]pyridine
IUPAC: 3-bromo-1H-pyrrolo[2,3-b]pyridine
現地名: 3-ブロモ-7-アザインドール臭化物
英語名: 3-Bromo-7-azaindole
分子式: C7H5BrN2
分子量: 197.03

名称と別名

3-Bromo-1H-pyrrolo[2,3-b]pyridine3-Bromo-1H-pyrrolo(2,3-b)pyridineRefChem:498304625-374-83-Bromo-7-azaindole74420-15-8MFCD021792761H-PYRROLO[2,3-B]PYRIDINE, 3-BROMO-CHEMBL4866966DTXSID80420606CS-B0099AC-3102

名称をさらに表示

3-ブロモ-7-アザインドール臭化物3-ブロモ-1H-ピロロ[2,3-b]ピリジン3-ブロモ-7-アザインドール3-Bromo-7-azaindole 97%3-BroMo-pyrrolo[2,3-b]pyridine3-Bromo-7-azaindole (3-bromo-1H-pyrrolo[2,3-b]pyridine）3-broMo-1H-pyrrolo[2,3-b]pyridine 5-(trifluoroMethyl)-1H-iMidazole1,2,3,4,5-Cyclopentanepentayl,1-[bis(4-methoxy-3,5-dimethylphenyl)phosphino]-2-[(R)-(dimethylamino)phenylmethyl]-,ironsalt(2:5)

SY003833EN300-3048362R-06343-bromopyrrolo[2,3-b]pyridine3-Bromo-pyrrolo[2,3-b]pyridine;3-Bromo-7-aza indoleSCHEMBL4106243-Bromo-7-azaindole, 97%

データベース識別子

CAS: 74420-15-8
PubChem CID: 5523659
DTXSID: DTXSID80420606
ChEMBL: CHEMBL4866966
EC Number: 625-374-8
Nikkaji: J848.793F

物性

構造計算による物性

XLogP: 2
極性表面積: 28.7 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 129

物理化学的性質

融点: 185 · 185-189 °C
沸点: 345.4 · 345.4±42.0 °C(Predicted)
比重(密度): 1.79 · 1.79±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
溶解性: ジクロロメタン、酢酸エチル
酸解離定数(Pka): 5.89 · 5.89±0.20(Predicted)
外見: 粉
色: 白から茶色
InChI: 1S/C7H5BrN2/c8-6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,9,10)
InChIKey: VJDGIJDCXIEXPF-UHFFFAOYSA-N
SMILES: Brc1c[nH]c2ncccc12
CAS データベース: 74420 · 74420-15-8(CAS DataBase Reference)

化学的性質

化学的特性3-Bromo-7-azaindole is Yellow solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (90.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (93.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (95.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 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.