3',4'-ジヒドロキシ-α-(イソプロピルアミノ)アセトフェノン

1-(3,4-Dihydroxyphenyl)-2-((1-methylethyl)amino)ethanone

HCID 8465CAS 121-28-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)NCC(=O)c1ccc(O)c(O)c1
InChIKey: BIQMIYWSZZTXEX-UHFFFAOYSA-N
分子式: C11H15NO3
平均分子量: 209.24 g/mol
単同位体質量: 209.10519334

名称と識別子

優先名称: 1-(3,4-Dihydroxyphenyl)-2-((1-methylethyl)amino)ethanone
IUPAC: 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone
現地名: 3',4'-ジヒドロキシ-α-(イソプロピルアミノ)アセトフェノン
英語名: 1-(3,4-dihydroxyphenyl)-2-[(1-methylethyl)amino]ethan-1-one
分子式: C11H15NO3
分子量: 209.2417

名称と別名

121-28-8IsoproterenoneAludroneN-Isopropylnoradrenalone299T6A9WRP3,4-Dihydroxy-alpha-isopropylaminoacetophenoneEthanone, 1-(3,4-dihydroxyphenyl)-2-((1-methylethyl)amino)-NSC-1633531-(3,4-dihydroxyphenyl)-2-[(1-methylethyl)amino]ethanone1-(3,4-DIHYDROXYPHENYL)-2-((1-METHYLETHYL)AMINO)ETHANONES-35179RefChem:1054090

名称をさらに表示

1-(3,4-ジヒドロキシフェニル)-2-[(1-メチルエチル)アミノ]エタノン3',4'-ジヒドロキシ-α-(イソプロピルアミノ)アセトフェノンNSC 163353Isoproterenon34'-dihyfroxy-2- (isopropylaminojacetophenone3',4'-Dihydroxy-α-(isopropylamino)acetophenone3',4'-dihydroxy-2-(isopropylamino)acetophenone3',4'-dihydroxy-2-(isopropylamino)-acetophenon(3,4-Dihydroxyphenyl)[(isopropylamino)methyl]ketone

204-461-01-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanoneS 351791-(3,4-DIHYDROXYPHENYL)-2-[(1-METHYLETHYL)AMINO]ETHAN-1-ONECHEMBL598662ACETOPHENONE, 3',4'-DIHYDROXY-2-(ISOPROPYLAMINO)-1-(3,4-dihydroxyphenyl)-2-[(propan-2-yl)amino]ethan-1-one1-(3,4-dihydroxyphenyl)-2-(isopropylamino)ethanone

データベース識別子

CAS: 121-28-8
PubChem CID: 8465
DTXSID: DTXSID90153099
ChEMBL: CHEMBL598662
UNII: 299T6A9WRP
EC Number: 204-461-0
Nikkaji: J30.894C

物性

構造計算による物性

XLogP: 1.3
極性表面積: 69.6 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 218

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 96 ℃ · 96℃
比重(密度): 1.185 · 1.185±0.06 g/cm3 (20 ºC 760 Torr)
InChI: InChI=1S/C11H15NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,12-14H,6H2,1-2H3
InChIKey: BIQMIYWSZZTXEX-UHFFFAOYSA-N
SMILES: C1(=CC=C(O)C(O)=C1)C(=O)CNC(C)C

化学と産業

調製方法

製造方法Obtained by reductive condensation of 3,4-dihydroxy-phenylglyoxal with isopropylamine in ethanol under hydrogen atmosphere in the presence of 14% Pd/C.