기본 정보
- CAS
127472-42-8- 표준 SMILES
CN1C2CCCC1CC(NC(=O)c1c3ccccc3nn1C)C2- InChIKey
INMQDEMSQWWCSB-UHFFFAOYSA-N- 분자식
- C18H24N4O
- 평균 분자량
- 312.4 g/mol
- 단동위원소 질량
- 312.1950114
개요
See other relationships...
이름 및 식별자
- 우선 이름
- 2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide
- IUPAC
- 2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide
- 영어명
- exo-Granisetron (Granisetron Impurity F)
- 분자식
- C18H24N4O
- 분자량
- 312.41
이름 및 동의어
127472-42-81-Desmethyl 2-Methyl Granisetron (Granisetron Impurity A)2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide2H-Indazole-3-carboxamide, 2-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-2-Methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2H-indazole-3-carboxamideGranisetron Impurity AMFCD098403812-methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-2H-indazole-3-carboxamide2-METHYL-N-{9-METHYL-9-AZABICYCLO[3.3.1]NONAN-3-YL}INDAZOLE-3-CARBOXAMIDECHEMBL301877DTXSID20564038AKOS027460975
이름 더 보기
Granisetron EP impurity AGranisetron EP impurity A -IGranisetron Related CoMpound AGranisetron USP Related Compound AGranisetron Hydrochloride Impurity AGranisetron Hydrochloride EP Impurity AGranisetron Impurity 1（Granisetron EP Impurity A）Granisetron EP Impurity A (Granisetron USP Related Compound A)
ID21230BS-42114DB-2613422-Methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-2H-indazole-3-carboxamide2-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-2H-indazole-3-carboxamide
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 50.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 442
물리화학적 성질
- 녹는점
- 245 · 245-248°C
- 끓는 점
- 552.3 · 552.3±40.0 °C(Predicted)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- 산도 계수 (pKa)
- 13.26 · 13.26±0.20(Predicted)
- 주요 응용
- 제약
- InChI
- 1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)20-22(17)2/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
- InChIKey
- INMQDEMSQWWCSB-UHFFFAOYSA-N
- SMILES
- [n]1(nc2c(c1C(=O)NC3CC4N(C(C3)CCC4)C)cccc2)C
화학적 성질
Pinkish-White Crystalline Sold
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2933399090
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도An impurity in the synthesis of Granisetron Hydrochloride. Granisetron Impurity A.
공급사51 곳
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