CAS 86386-76-7 1-(2-(2,4-Difluorophenyl)-2,3-epoxypropyl)-1H-1,2,4-triazole (HCID 10130921)

기본 정보

CAS: 86386-76-7
표준 SMILES: Fc1ccc(C2(Cn3cncn3)CO2)c(F)c1
InChIKey: UIXQTZYZQHYHRL-UHFFFAOYSA-N
분자식: C11H9F2N3O
평균 분자량: 237.21 g/mol
단동위원소 질량: 237.07136824

이름 및 식별자

우선 이름: 1-(2-(2,4-Difluorophenyl)-2,3-epoxypropyl)-1H-1,2,4-triazole
IUPAC: 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
영어명: 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1h-1,2,4-triazole
분자식: C11H9F2N3O
분자량: 237.21

이름 및 동의어

86386-76-71-[2-(2,4-Difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazoleDTXSID3011839071-(2-(2,4-Difluorophenyl)-2,3-epoxypropyl)-1H-1,2,4-triazoleRefChem:1053873DTXCID7016152411-(((2RS)-2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole1-((2-(2,4-difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole1-{[2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1h-1,2,4-triazole2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propaneMFCD02093090

이름 더 보기

Fluconazole Impurity LFluconazole EP mpurity GFluconazole EP Impurity GFluconazole Epoxy IMpurityFluconazole Epoxide Impurity G(Fluconazole EP Impurity G MonomerFluconazole EP Impurity G (Fluconazole Epoxide Impurity)1-[2-(2,4-Difluorophenyl)-oxiranyl]-methyl-1H-1,2,4-triazolel-[2-(2,4-Difluoro Phenyl)Oxiranyl] Methyl-lH-1,2,4-Triazole

616851VAC81-((2-(2,4-Difluorophenyl)oxiranyl)methyl)-1H-1,2,4-triazole1H-1,2,4-Triazole, 1-((2-(2,4-difluorophenyl)-2-oxiranyl)methyl)-2-(2,4-Difluorophenyl)-2-((1H-1,2,4-triazol-1-yl)methyl)oxirane(+/-)-2-(2,4-Difluorophenyl)-2-((1H-1,2,4-triazol-1-yl)methyl)oxiraneFluconazole impurity G1-[[2-(2,4-Difluorophenyl)oxiranyl]methyl]-1H-1,2,4-triazoleFluconazole impurity G [EP]

데이터베이스 식별자

CAS: 86386-76-7
PubChem CID: 10130921
DTXSID: DTXSID301183907
ChEMBL: CHEMBL2062536
UNII: 616851VAC8
EC Number: 927-891-7
Nikkaji: J545.916H

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 43.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 294

물리화학적 성질

녹는점: 70 · 70-73°C
끓는 점: 370.5 · 370.5±52.0 °C(Predicted)
밀도: 1.46 · 1.46±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨), 에틸아세테이트 (약간 용해됨), 헥산(슬라이)
산도 계수 (pKa): 2.75 · 2.75±0.10(Predicted)
물리적 상태: 고체
색상: 연한 노란색에서 밝은 노란색까지
주요 응용: 소분자 약용
InChI: 1S/C11H9F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2
InChIKey: UIXQTZYZQHYHRL-UHFFFAOYSA-N
SMILES: Fc1c(ccc(c1)F)C3(OC3)C[n]2ncnc2