기본 정보
- CAS
213380-27-9- 표준 SMILES
CC(O)(C(=O)O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1- InChIKey
FJSYYPGNUBZDIM-VZLZVWCJSA-N- 분자식
- C35H34ClNO5S
- 평균 분자량
- 616.2 g/mol
- 단동위원소 질량
- 615.1846221
이름 및 식별자
- 우선 이름
- 2-((3R)-3-(((1-(Carboxymethyl)cyclopropyl)methyl)thio)-3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)-alpha-hydroxy-alpha-methylbenzeneacetic acid
- IUPAC
- 2-[2-[(3R)-3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid
- 현지명
- 몬테루카스트디카르복실산(DiastereoMers의혼합물)
- 영어명
- Montelukast Dicarboxylic Acid (Mixture of DiastereoMers)
- 분자식
- C35H34ClNO5S
- 분자량
- 616.17
이름 및 동의어
213380-27-967LX7DAR3JUNII-67LX7DAR3J2-((3R)-3-(((1-(Carboxymethyl)cyclopropyl)methyl)thio)-3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)-alpha-hydroxy-alpha-methylbenzeneacetic acidMONTELUKAST METABOLITE M4DTXSID80175604Benzeneacetic acid, 2-((3R)-3-(((1-(carboxymethyl)cyclopropyl)methyl)thio)-3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)-alpha-hydroxy-alpha-methyl-2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYLBENZENEACETIC ACIDBENZENEACETIC ACID, 2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYL-RefChem:83702DTXCID60980952-[2-[(3R)-3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid
이름 더 보기
몬테루카스트디카르복실산(DiastereoMers의혼합물)
물성
구조 계산 물성
- XLogP
- 7.1
- 극성 표면적
- 133 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 989
물리화학적 성질
- 끓는 점
- 810.184 · 810.184±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.353 · 1.353±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 3.566 · 3.566±0.25(predicted)
화학 및 산업
응용 분야
용도A biliary metabolite of Montelukast sodium (M568000).
공급사5 곳
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