5-Methyl-1-pyridin-2-yl-1H-pyrazole-4-carbaldehyde

HCID 21097352CAS 1082065-93-7

基本情報

標準SMILES: Cc1c(C=O)cnn1-c1ccccn1
InChIKey: SZVYIBYKEXGYRW-UHFFFAOYSA-N
分子式: C10H9N3O
平均分子量: 187.2 g/mol

名称と識別子

優先名称: 5-Methyl-1-pyridin-2-yl-1H-pyrazole-4-carbaldehyde
IUPAC: 5-methyl-1-pyridin-2-ylpyrazole-4-carbaldehyde
英語名: 1H-Pyrazole-4-carboxaldehyde, 5-methyl-1-(2-pyridinyl)-
分子式: C10H9N3O
分子量: 187.2

名称と別名

1082065-93-75-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde5-Methyl-1-pyridin-2-yl-1H-pyrazole-4-carbaldehydeSCHEMBL122430SCHEMBL31596129SZVYIBYKEXGYRW-UHFFFAOYSA-N1H-Pyrazole-4-carboxaldehyde, 5-methyl-1-(2-pyridinyl)-

データベース識別子

CAS: 1082065-93-7
PubChem CID: 21097352
EC Number: 173-441-0

物性

構造計算による物性

XLogP: 1
極性表面積: 47.8 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: 2
重原子数: 14
形式電荷: 0
複雑度: 210

物理化学的性質

沸点: 354.525 · 354.525±27.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.222 · 1.222±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
酸解離定数(Pka): 2.473 · 2.473±0.10(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.