6-クロロ-7-デアザプリン

7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-

HCID 5356682
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部分構造検索類似構造を探す

基本情報

CAS
3680-69-1
標準SMILES
Clc1ncnc2[nH]ccc12
InChIKey
BPTCCCTWWAUJRK-UHFFFAOYSA-N
分子式
C6H4ClN3
平均分子量
153.57 g/mol
単同位体質量
153.0093748

名称と識別子

優先名称
7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-
IUPAC
4-chloro-7H-pyrrolo[2,3-d]pyrimidine
現地名
6-クロロ-7-デアザプリン
英語名
4-Chloro-7H-pyrrolo[2,3-d]pyrimidine
分子式
C6H4ClN3
分子量
153.57

名称と別名

4-Chloro-7H-pyrrolo[2,3-d]pyrimidine3680-69-14-Chloropyrrolo[2,3-d]pyrimidine4-Chloro-1H-pyrrolo[2,3-d]pyrimidine4-Chloropyrrolo(2,3-d)pyrimidine7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-9VV5MK5RX3NSC 649524-Chloro-1H-pyrrolo(2,3-d)pyrimidineBRN 06078717H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-NSC-64952
名称をさらに表示
6-クロロ-7-デアザプリン4-クロロ-7H-ピロロ[2,3-d]ピリミジン6-クロロ-7-デアザプリン, 98%6-クロロ-7-デザプリン4-クロロ-1H-ピロロ[2,3-d]ピリミジン4-chloropyrrolopyrimidine4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-Chloro-7H-pyrrolo[2,3-d]pyrimidine6-CHLORO-7-DEAZAPURINE 4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDINE 4-CHLORO-1H-PYRROLO[2,3-D]PYRIMIDINE 4-CHLOROPYRROLO[2,3-D]PYRIMIDINE 6-CHLORO-7-DEAZAPURINTofacitinib-6oro-7-deazapurine
DTXSID701902804-Chloro-7H-pyrrolo(2,3-d)pyrimidineRefChem:106671DTXCID80112771628-079-2BPTCCCTWWAUJRK-UHFFFAOYSA-N6-Chloro-7-deazapurineMFCD01686865

データベース識別子

CAS
3680-69-1
PubChem CID
5356682
DTXSID
DTXSID70190280
ChEMBL
CHEMBL2133071
UNII
9VV5MK5RX3
EC Number
628-079-2
Nikkaji
J651.512F

物性

構造計算による物性

XLogP
1.6
極性表面積
41.6 Ų
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
10

物理化学的性質

融点
188 · 188-194 °C
沸点
289.2 · 289.2±50.0 °C(Predicted)
比重(密度)
1.61 · 1.61±0.1 g/cm3(Predicted)
蒸気圧
0 Pa · 0Pa at 25℃
貯蔵温度
2 · Keep in dark place,Inert atmosphere,2-8°C
溶解性
DMSO、酢酸エチル、メタノールに可溶。

化学的性質

化学的特性Lightbrown to brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (83.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.9%): 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+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 11 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

Regulatory InformationStatus: Active Update: 23-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32459；Status: Active Update: 25-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27861
Hazard Classes and CategoriesAcute Tox. 3 (83.1%)；Skin Irrit. 2 (13.6%)；Eye Irrit. 2A (13.6%)；STOT SE 3 (11.9%)

法規制情報

Regulatory InformationStatus: Active Update: 23-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32459；Status: Active Update: 25-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27861

安全データ

wgk
3
tsca
No
rtecs
UY9360000
ridadr
UN 2811 6.1/PG 3
hs_code
29335990
risk_code
36/37/38-25-20/21/22

化学と産業

応用分野

用途本製品は、試験研究用途。

使用4-Chloro-7H-pyrrolo[2,3-d]pyrimidine is used in the manufacture of Tofacitinib citrate.

上流・下流製品情報

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
张家港博迈化学有限公司15601563028

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