4,6-dichloro-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine

HCID 4737109

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 99971-84-3
標準SMILES: Clc1nc(Cl)c2cnn(-c3ccccc3)c2n1
InChIKey: TVNFAHSWOCLZGO-UHFFFAOYSA-N
分子式: C11H6Cl2N4
平均分子量: 265.09 g/mol
単同位体質量: 263.99695155

名称と識別子

優先名称: 4,6-dichloro-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
IUPAC: 4,6-dichloro-1-phenylpyrazolo[5,4-d]pyrimidine
英語名: 4,6-dichloro-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
分子式: C11H6Cl2N4
分子量: 265.1

名称と別名

4,6-dichloro-1-phenyl-1H-pyrazolo[3,4-d]pyrimidineDTXSID404061234,6-dichloro-1-phenyl-1H-pyrazolo(3,4-d)pyrimidineRefChem:507947DTXCID20356975982-637-299971-84-34,6-dichloro-1-phenylpyrazolo[3,4-d]pyrimidineMFCD067407721H-Pyrazolo[3,4-d]pyrimidine, 4,6-dichloro-1-phenyl-SCHEMBL175236TVNFAHSWOCLZGO-UHFFFAOYSA-N

名称をさらに表示

AKOS002277083CS-0137588ST501604461-phenyl-4,6-dichloropyrazolo[3,4-d]pyrimidine4,6-dichloro-1-phenylpyrazolo[5,4-d]pyrimidine4,6-dichloro-1-phenyl-pyrazolo[3,4-d]pyrimidineF0532-1554

データベース識別子

CAS: 99971-84-3
PubChem CID: 4737109
DTXSID: DTXSID40406123
EC Number: 982-637-2
Nikkaji: J341.003J

物性

構造計算による物性

XLogP: 3.8
極性表面積: 43.6 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: 1
重原子数: 17
形式電荷: 0
複雑度: 272

物理化学的性質

沸点: 341.4 · 341.4±42.0 °C(Predicted)
比重(密度): 1.58 · 1.58±0.1 g/cm3(Predicted)
酸解離定数(Pka): -0.13 · -0.13±0.30(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.