기본 정보
- CAS
24177-07-9- 표준 SMILES
CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](C(=O)O)(C(C)C)C(=O)N12- InChIKey
BRHAPIBGUBQOTE-VDXHGNKCSA-N- 분자식
- C17H26N2O6
- 평균 분자량
- 354.4 g/mol
- 단동위원소 질량
- 354.17908655
이름 및 식별자
- 우선 이름
- (2R,5S,10aS,10bS)-Octahydro-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic Acid
- IUPAC
- (2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid
- 영어명
- [2R-(2α,5α,10aβ,10bα)]-Octahydro-10b-hydroxy-2-(1-Methylethyl)-5-(2-Methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acid
- 분자식
- C17H26N2O6
- 분자량
- 354.4
이름 및 동의어
24177-07-9(2R,5S,10aS,10bS)-Octahydro-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic Acid(2S,4R,7S)-2-Hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid[2R-(2alpha,5alpha,10abeta,10balpha)]-Octahydro-10b-hydroxy-2-(1-Methylethyl)-5-(2-Methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acidDTXSID90858234(2R,5S,10aS,10bS)-Octahydro-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,(2R,5S,10bS)-10b-Hydroxy-5-(2-methylpropyl)-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acid[2R-(2α,5α,10aβ,10bα)]-Octahydro-10b-hydroxy-2-(1-Methylethyl)-5-(2-Methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acid8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acid, octahydro-10b-hydroxy-2-(1-methylethyl)-5-(2-methylpropyl)-3,6-dioxo-, [2R-(2α,5α,10aβ,10bα)]- (9CI)
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 107 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 620
물리화학적 성질
- 녹는점
- 176 °C · 176 °C
- 끓는 점
- 593.3 · 593.3±50.0 °C(Predicted)
- 밀도
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- 클로로포름(약간 용해됨), DMF(약간 용해됨), DMSO(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- -1.9 · -1.90±0.60(Predicted)
- 색상
- 흰색에서 황백색까지
화학적 성질
White Solid
화학 및 산업
응용 분야
용도[2R-(2α,5α,10aβ,10bα)]-Octahydro-10b-hydroxy-2-(1-Methylethyl)-5-(2-Methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acid can be used in the synthesis of Ergot alkaloids.
공급사4 곳
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
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