기본 정보
- CAS
114319-11-8- 표준 SMILES
CC(=O)OCCn1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cccnc21- InChIKey
AFFGBZMJMCXQEH-UHFFFAOYSA-N- 분자식
- C24H31N3O3
- 평균 분자량
- 409.5 g/mol
개요
structure given in first source; RN given from Toxlit 2/91
이름 및 식별자
- 우선 이름
- 2-(3-(3,5-Di-tert-butyl-4-hydroxyphenyl)-1H-pyrazolo(3,4-b)pyridin-1-yl)ethyl acetate
- IUPAC
- 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl acetate
- 영어명
- 2-(3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1H-pyrazolo(3,4-b)pyridin-1-yl)ethyl acetate
- 분자식
- C24H31N3O3
- 분자량
- 409.52
이름 및 동의어
114319-11-82-(3-(3,5-Di-tert-butyl-4-hydroxyphenyl)-1H-pyrazolo(3,4-b)pyridin-1-yl)ethyl acetateBHPPERefChem:841981-(Acetoxyethyl)-3-(3,5-di-tertiary-butyl-4-hydroxyphenyl)-1H-pyrazolo(3,4-b)pyridineSCHEMBL10339810DTXSID70921319AFFGBZMJMCXQEH-UHFFFAOYSA-N1H-Pyrazolo(3,4-b)pyridine-1-ethanol, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-, alpha-acetate1-(2-acetoxyethyl)-3-(3,5-di-tertiary butyl-4-hydroxyphenyl)-1H-pyrazolo[3,4-b]pyridine2-[3-(3,5-Di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate1H-Pyrazolo[3,4-b]pyridine-1-ethanol, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-, 1-acetate
이름 더 보기
2-[3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2H-pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 77.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 573
물리화학적 성질
- 녹는점
- 115 · 115-116 °C(Solv: isopropanol (67-63-0))
- 끓는 점
- 525.1 · 525.1±50.0 °C(Predicted)
- 밀도
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 10.18 · 10.18±0.40(Predicted)
관련 반응
3건
화합물 노트
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