CAS 708273-57-8 4-Hydroxy-4-(6-methoxypyridin-3-YL)cyclohexanone (HCID 52987995)

部分構造検索類似構造を探す

基本情報

CAS: 708273-57-8
標準SMILES: COc1ccc(C2(O)CCC(=O)CC2)cn1
InChIKey: VQZVMRZEBPGSFQ-UHFFFAOYSA-N
分子式: C12H15NO3
平均分子量: 221.25 g/mol
単同位体質量: 221.10519334

概要

See also: 4-Hydroxy-4-(6-methoxy-3-pyridinyl)-cyclohexanone (annotation moved to).

名称と識別子

優先名称: 4-Hydroxy-4-(6-methoxypyridin-3-YL)cyclohexanone
IUPAC: 4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexan-1-one
英語名: 4-Hydroxy-4-(6-methoxypyridin-3-yl)cyclohexanone
分子式: C12H15NO3
分子量: 221.25

名称と別名

708273-57-84-HYDROXY-4-(6-METHOXYPYRIDIN-3-YL)CYCLOHEXANONE4-hydroxy-4-(6-methoxy-3-pyridyl)cyclohexanone4-HYDROXY-4-(6-METHOXYPYRIDIN-3-YL)CYCLOHEXAN-1-ONEMFCD13185918SCHEMBL628750DTXSID00681015VQZVMRZEBPGSFQ-UHFFFAOYSA-NCS-M3179AC1955AKOS016003115AC-23327

名称をさらに表示

4-Hydroxy-4-(6-Methoxy-3-pyridinyl)cyclohexanoneCyclohexanone, 4-hydroxy-4-(6-methoxy-3-pyridinyl)-4-Hydroxy-4-(6-methoxypyridin-3-yl)cyclohexanone ISO 9001：2015 REACH

CS-12731SY224118DB-074350F7900894-Hydroxy-4-(6-methoxy-pyridin-3-yl)-cyclohexanone708273-57-8, 4-HYDROXY-4-(6-METHOXYPYRIDIN-3-YL)CYCLOHEXANONE, AG-G-76847, SureCN628750, CTK5D3043, MolPort-009-199-725, ANW-58207, AKOS016003115, AK-86956, KB-192677, FT-0689459, 4-Hydroxy-4-(6-methoxypyridin-3-yl)cyclohexanone;, Cyclohexanone,4-hydroxy-4-(6-methoxy-3-pyridinyl)-, 4-HYDROXY-4-(6-METHOXY(PYRIDIN-3-YL))CYCLOHEXANONE

データベース識別子

CAS: 708273-57-8
PubChem CID: 52987995
DTXSID

物性

構造計算による物性

XLogP: 0.3
極性表面積: 59.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 257

物理化学的性質

比重(密度): 1.23 · 1.230
貯蔵温度: 2 · 2-8°C
外見: solid
InChI: 1S/C12H15NO3/c1-16-11-3-2-9(8-13-11)12(15)6-4-10(14)5-7-12/h2-3,8,15H,4-7H2,1H3
InChIKey: VQZVMRZEBPGSFQ-UHFFFAOYSA-N
SMILES: O=C(CC1)CCC1(O)C2=CN=C(OC)C=C2