(4-(4-Hydroxy-3-isopropyl-5-(4-nitrophenylethynyl)benzyl)-3,5-dimethylphenoxy)acetic acid
기본 정보
- CAS
447415-26-1- 표준 SMILES
Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1- InChIKey
IXMROOKFPWGDGF-UHFFFAOYSA-N- 분자식
- C28H27NO6
- 평균 분자량
- 473.5 g/mol
- 단동위원소 질량
- 473.18383758
개요
a triiodothyronine inhibitor; structure in first source
이름 및 식별자
- 우선 이름
- (4-(4-Hydroxy-3-isopropyl-5-(4-nitrophenylethynyl)benzyl)-3,5-dimethylphenoxy)acetic acid
- IUPAC
- 2-[4-[[4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
- 영어명
- NH-3
- 분자식
- C28H27NO6
- 분자량
- 473.52
이름 및 동의어
(4-(4-hydroxy-3-isopropyl-5-(4-nitrophenylethynyl)benzyl)-3,5-dimethylphenoxy)acetic acidNH-3 cpdRefChem:906093NH-3447415-26-1thyromimetic, 5b2-(4-(4-hydroxy-3-isopropyl-5-((4-nitrophenyl)ethynyl)benzyl)-3,5-dimethylphenoxy)acetic acid54KY638G8WUNII-54KY638G8WCHEMBL109279Acetic acid, (4-((4-hydroxy-3-(1-methylethyl)-5-((4-nitrophenyl)ethynyl)phenyl)methyl)-3,5-dimethylphenoxy)-2-[4-[[4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
이름 더 보기
NH-3, 10 mM in DMSOInhibitor,orally,thyromi-metic,NH-3,inhibit,GC-1,recruitment,NH 3,Thyroid Hormone Receptor,NH3,THR,cofactor
Acetic acid, 2-(4-((4-hydroxy-3-(1-methylethyl)-5-(2-(4-nitrophenyl)ethynyl)phenyl)methyl)-3,5-dimethylphenoxy)-Acetic acid, 2-[4-[[4-hydroxy-3-(1-methylethyl)-5-[2-(4-nitrophenyl)ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]-THR antagonist NH-3JMC496635 Compound 5GTPL2633orb1303228SCHEMBL16993604SCHEMBL29466099
물성
구조 계산 물성
- XLogP
- 6.8
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 774
물리화학적 성질
- 녹는점
- 173 · 173-174 °C
- 끓는 점
- 679.5 · 679.5±55.0 °C(Predicted)
- 밀도
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 산도 계수 (pKa)
- 3.22 · 3.22±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- Light yellow to green yellow
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