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기본 정보
- CAS
659738-69-9- 표준 SMILES
CN(C)CCc1c(C(=O)O)[nH]c2ccc(C[C@H]3COC(=O)N3)cc12- InChIKey
PRLUPEADUDNTPI-NSHDSACASA-N- 분자식
- C17H21N3O4
- 평균 분자량
- 331.4 g/mol
- 단동위원소 질량
- 331.15320616
이름 및 식별자
- 우선 이름
- Zolmitriptan-2-carboxylic Acid
- IUPAC
- 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid
- 영어명
- (S)-3-(2-(dimethylamino)ethyl)-5-((2-oxooxazolidin-4-yl)methyl)-1H-indole-2-carboxylic acid
- 분자식
- C17H21N3O4
- 분자량
- 331.37
이름 및 동의어
659738-69-9DZ2G9845EYUNII-DZ2G9845EYZolmitriptan impurity I [EP](S)-3-(2-dimethylaminoethyl)-5-(2-oxo-1,3-oxazolidin-4-ylmethyl)-1H-indol-2-carboxylic acidZolmitriptan-2-carboxylic Acid3-(2-(Dimethylamino)ethyl)-5-(((4S)-2-oxo-4-oxazolidinyl)methyl)-1H-indole-2-carboxylic acid1H-Indole-2-carboxylic acid, 3-(2-(dimethylamino)ethyl)-5-(((4S)-2-oxo-4-oxazolidinyl)methyl)-(S)-3-(2-(dimethylamino)ethyl)-5-((2-oxooxazolidin-4-yl)methyl)-1H-indole-2-carboxylic acidZolmitriptan-2-carboxylicAcidZolmitriptan EP Impurity ISCHEMBL4087151
이름 더 보기
Cefalexin Impurity 18Zolmitriptan Impurity 32Zomitriptan EP impurity I(S)-3-(2-dimethylaminoethyl)-5-[2-oxo-1,3-oxazolidin-4-ylmethyl]-1H-indol-2-carboxylic acid1H-Indole-2-carboxylic acid, 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-4-oxazolidinyl]methyl]-3-[2-(Dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2 carboxylic Acid(S)-3-(2-(Dimethylamino)ethyl)-5-((2-oxooxazolidin-4-yl)methyl)-1H-indole-2-carboxylic acid (Zolmitriptan Impurity)
PRLUPEADUDNTPI-NSHDSACASA-NZOLMITRIPTAN IMPURITY I [EP IMPURITY]Zolmitriptan-2-carboxylic Acid; 1H-Indole-2-carboxylic acid, 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-4-oxazolidinyl]methyl]-; (S)-3-(2-Dimethylaminoethyl)-5-(2-oxo-1,3-oxazolidin-4-ylmethyl)-1H-indol-2-carboxylic acid; 3-[2-(Dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]meth
데이터베이스 식별자
- CAS
659738-69-9- PubChem CID
- 10449364
- UNII
- DZ2G9845EY
물성
구조 계산 물성보충 중
- XLogP
- -0.3
- 극성 표면적
- 94.7 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 484
물리화학적 성질
- 끓는 점
- 655.6 · 655.6±55.0 °C(Predicted)
- 밀도
- 1.332 · 1.332±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.14 · 4.14±0.30(Predicted)
화학 및 산업
응용 분야
용도Zolmitriptan-2-carboxylic Acid is an impurity of the drug Zolmitriptan (Z639000). Zolmitriptan is a serotonin 5HTID-receptor agonist and used to treat migraine (1,2,3).
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