4-Chloro-1H-pyrrolo[2,3-b]pyridine (HCID 11389493)

名称と識別子

優先名称: 4-Chloro-1H-pyrrolo[2,3-b]pyridine
IUPAC: 4-chloro-1H-pyrrolo[2,3-b]pyridine
現地名: 4-クロロ-7-アザインドール塩化物
英語名: 4-Chloro-7-azaindole
分子式: C7H5ClN2
分子量: 152.58

名称と別名

4-chloro-1H-pyrrolo[2,3-b]pyridine4-Chloro-1H-pyrrolo(2,3-b)pyridineRefChem:520811626-806-84-CHLORO-7-AZAINDOLE55052-28-3MFCD082722324-chlor-1H-pyrrolo[2,3-b]pyridinSCHEMBL1006514-Chloro-7-azaindole, 97%CHEMBL4204893DTXSID50464294

名称をさらに表示

4-クロロ-7-アザインドール塩化物4-クロロ-1H-ピロロ[2,3-b]ピリジン4-クロロ-7-アザインドール4-クロロ-7-アザインドール, 98%IFLAB-BB F2108-0145SW-61SWF-61oro-7-azaindoL4-Chlro-7-Azindole4-chloro-7-azindole4-Chloro-7-Nazaindole4-Chloro-7-azaindole ,97%

CS-B0097PB29499C2470EN300-99341AN-584/434168981H-PYRROLO[2,3-B]PYRIDINE, 4-CHLORO-4-choro-7-azaindoleAM20061315

データベース識別子

CAS: 55052-28-3
PubChem CID: 11389493
DTXSID: DTXSID50464294
ChEMBL: CHEMBL4204893
EC Number: 626-806-8
Nikkaji: J2.293.599B

物性

構造計算による物性

XLogP: 1.9
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: 176 · 176-181 °C
比重(密度): 1.425 · 1.425±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: solid
酸解離定数(Pka): 12.98 · 12.98±0.40(Predicted)
色: Light yellow to brown
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C7H5ClN2/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)
InChIKey: HNTZVGMWXCFCTA-UHFFFAOYSA-N
SMILES: C12NC=CC1=C(Cl)C=CN=2
CAS データベース: 55052 · 55052-28-3(CAS DataBase Reference)

化学的性質

化学的特性White to brown solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (92.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (94.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (98.1%): 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 52 reports by companies from 8 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 (92.3%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (94.2%)；STOT SE 3 (98.1%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29339900
risk_code: 22-37/38-41
hazard_code: Xi,Xn
safety_code: 26-39
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
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-Chloro-7-azaindole belongs to the class of azaindole compounds, which has anticancer, antibacterial, antiviral and other biological activities. 4-Chloro-7-azaindole is mainly used as an organic intermediate in the preparation of 7-azaindole derivatives, GDC-0575, and Janus kinase inhibitors.

使用4-Chloro-7-azaindole can be used as a useful intermediate for drug discovery research.

調製方法 · 1 件

製造方法Using 7-azaindole as the raw material, hydrogen peroxide was used to carry out N-oxidation reaction to generate N-oxide. In the reaction between POCl and N-oxide, diisopropylethylamine (DIPEA) was added as a catalyst to increase the yield. After the reaction was completed, 4-Chloro-7-azaindole was obtained by alkalization treatment with a yield of up to 85.6%.