Isopeonol (HCID 529402)

基本情報

標準SMILES: COc1cc(O)ccc1C(C)=O
InChIKey: XPHIPEXPAGCEBM-UHFFFAOYSA-N
分子式: C9H10O3
平均分子量: 166.17 g/mol
単同位体質量: 166.06299418

名称と識別子

優先名称: Isopeonol
IUPAC: 1-(4-hydroxy-2-methoxyphenyl)ethanone

名称と別名

1-(4-hydroxy-2-methoxyphenyl)ethanoneISOPEONOLRefChem:1087658493-33-44'-Hydroxy-2'-methoxyacetophenone1-(4-Hydroxy-2-methoxyphenyl)ethan-1-oneMFCD00038750Acetophenone, 4'-hydroxy-2'-methoxyEthanone, 1-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxy-2-methoxy-phenyl)ethanoneisopaeonolKBio2_004336

名称をさらに表示

Paeonol Impurity 1Spectrum_001288Spectrum2_001924Spectrum4_001770Spectrum5_000359KBioGR_002259KBioSS_001768SPECTRUM1400156

データベース識別子

PubChem CID: 529402
ChEMBL: CHEMBL3039008
ChEBI: CHEBI:182392
Nikkaji: J11.772B

物性

構造計算による物性

XLogP: 1.4
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 167

実験および物理化学的性質

Kovats Retention Index1531

Collision Cross Section · 2 件

128.07 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；125.51 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；142.06 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；139.99 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

128.6 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]