기본 정보
- CAS
137234-75-4- 표준 SMILES
CC(c1ncnc(Cl)c1F)C(O)(Cn1cncn1)c1ccc(F)cc1F- InChIKey
BQDLXFABVRRDFU-UHFFFAOYSA-N- 분자식
- C16H13ClF3N5O
- 평균 분자량
- 383.75 g/mol
- 단동위원소 질량
- 383.07607238
이름 및 식별자
- 우선 이름
- 6-Chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
- IUPAC
- 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
- 영어명
- 4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, (αR,βS)-rel-
- 분자식
- C16H13ClF3N5O
- 분자량
- 383.76
이름 및 동의어
6-Chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanolRefChem:1073885188416-35-5rac-6-Chloro Voriconazole137234-75-43-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol3-(6-CHLORO-5-FLUOROPYRIMIDIN-4-YL)-2-(2,4-DIFLUOROPHENYL)-1-[1,2,4]TRIAZOL-1-YL-BUTAN-2-OLVoriconazole Impurity 23-(6-CHLORO-5-FLUOROPYRIMIDIN-4-YL)-2-(2,4-DIFLUOROPHENYL)-1-(1,2,4-TRIAZOL-1-YL)BUTAN-2-OL(trans)-6-Chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)4-Pyrimidineethanol, 6-chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-(trans)-6-chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
이름 더 보기
VoricozoleImpurity9RaceMic Voriconazole(2R,3S/2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-(trans)-6-Chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-me...3-(6-chloro-5-fluoro-4-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-2-butanoltrans-3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-di-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)buttrans-3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-di-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-
데이터베이스 식별자
- CAS
137234-75-4、188416-35-5- PubChem CID
- 11036392
- DTXSID
DTXSID50452818- ChEMBL
CHEMBL292283- EC Number
- 606-140-4
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 76.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 481
물리화학적 성질
- 끓는 점
- 529.9 · 529.9±60.0 °C(Predicted)
- 밀도
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 11.44 · 11.44±0.29(Predicted)
- InChI
- InChI=1/C16H13ClF3N5O/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19/h2-4,6-9,26H,5H2,1H3/t9-,16+/s3
- InChIKey
- BQDLXFABVRRDFU-NOJLZLBGNA-N
- SMILES
- [C@@](C1C=CC(F)=CC=1F)(O)(CN1N=CN=C1)[C@H](C1=NC=NC(Cl)=C1F)C |&1:0,16,r|
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H301
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3건
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