기본 정보
- CAS
1266620-74-9- 표준 SMILES
CC(C)(O)c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)S(=O)(=O)CC1(CC(=O)O)CC1- InChIKey
SSYLIWVHJBIYCX-TZIWLTJVSA-N- 분자식
- C35H36ClNO5S
- 평균 분자량
- 618.2 g/mol
- 단동위원소 질량
- 617.2002721
이름 및 식별자
- 우선 이름
- Montelukast Sulfone
- IUPAC
- 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfonylmethyl]cyclopropyl]acetic acid
- 현지명
- 몬테루카스트술폰
- 영어명
- Montelukast Sulfone
- 분자식
- C35H36ClNO5S
- 분자량
- 618.18
이름 및 동의어
Montelukast Sulfone1266620-74-92-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfonylmethyl]cyclopropyl]acetic acid(R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfonyl)methyl)cyclopropyl)acetic acid1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfonyl]methyl]cyclopropaneacetic Acid; Montelukast SulfoneC35H36ClNO5Sorb3213643FM260741-[[[1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfonyl]methyl]cyclopropaneacetic a cid2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfonylmethyl]cyclopropyl]acetic acid2714018-24-1Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfonyl]methyl]-
이름 더 보기
몬테루카스트술폰montelukast sulphoneMontelukast Styrene 10Montelukast Impurity 20SSYLIWVHJBIYCX-TZIWLTJVSA-NMontelukast Sulfone (Montelukast Impurity)1-[[[1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-Methylethyl)phenyl]propyl]sulfonyl]Methyl]cyclopropaneacetic Acid(E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfonyl)methyl)cyclopropyl)acetic acid
데이터베이스 식별자
- CAS
1266620-74-9- PubChem CID
- 71750830
물성
구조 계산 물성
- XLogP
- 6.5
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,080
물리화학적 성질
- 녹는점
- 141 · 141-143°C
- 끓는 점
- 828 · 828.0±65.0 °C(Predicted)
- 밀도
- 1.321 · 1.321±0.06 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.76 · 4.76±0.10(Predicted)
- 색상
- 회백색
화학적 성질
Off-White Solid
화학 및 산업
응용 분야
용도Montelukast impurity.
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