기본 정보
- CAS
100826-98-0- 표준 SMILES
Cc1nnc2n1-c1sc(CCC(=O)O)cc1C(c1ccccc1Cl)=NC2- InChIKey
PMBAOBLHUHELTG-UHFFFAOYSA-N- 분자식
- C18H15ClN4O2S
- 평균 분자량
- 386.9 g/mol
- 단동위원소 질량
- 386.0604246
개요
3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid is a thienotriazolodiazepine that is brotizolam in which the bromo group at position 2 is replaced by a 2-carboxyethyl group. It is a structural analogue of brotizolam. It has a role as a hapten. It is a monocarboxylic acid, a member of monochlorobenzenes and a thienotriazolodiazepine.
이름 및 식별자
- 우선 이름
- 4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic Acid
- IUPAC
- 3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
- 영어명
- 4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic Acid
- 분자식
- C18H15ClN4O2S
- 분자량
- 386.86
이름 및 동의어
100826-98-04-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic AcidDesbromo Brotizolam 2-Propanoic AcidCHEBI:2345342-[4-(2-Chlorophenyl)-9-methyl-6H-thieno-[3,2-f][1,2,4]-triazolo[4,3-a][1,4]diazepin-2-yl]ethane-1-carboxylic Acid3-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic acid, 4-(2-chlorophenyl)-9-methyl-PMBAOBLHUHELTG-UHFFFAOYSA-NWE 934Epitope ID:22793186H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoicacid, 4-(2-chlorophenyl)-9-methyl-
이름 더 보기
SCHEMBL8928418DTXSID90546346WE934WE-934Desbromo brotizol am 2-propanoic acidAKOS030255350FC20336DB-304927
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 109 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 577
물리화학적 성질
- 녹는점
- 202 · 202-205°C
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 밝은 노란색에서 밝은 주황색까지
화학적 성질
Yellow Solid
화학 및 산업
응용 분야
용도Intermediate in the preparation of platelet-activating factor (PAF) antagonists
공급사8 곳
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