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

HCID 8465CAS 121-28-8

기본 정보

표준 SMILES: CC(C)NCC(=O)c1ccc(O)c(O)c1
InChIKey: BIQMIYWSZZTXEX-UHFFFAOYSA-N
분자식: C11H15NO3
평균 분자량: 209.24 g/mol
단동위원소 질량: 209.10519334

이름 및 식별자

우선 이름: 1-(3,4-Dihydroxyphenyl)-2-((1-methylethyl)amino)ethanone
IUPAC: 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone
영어명: 1-(3,4-dihydroxyphenyl)-2-[(1-methylethyl)amino]ethan-1-one
분자식: C11H15NO3
분자량: 209.2417

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 69.6 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 218

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 96 ℃ · 96℃
밀도: 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

화학 및 산업

제조 방법

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