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6-벤조티아졸롤,5,7-디메틸-2-(메틸아미노)-4-(3-피리디닐메틸)-,황산수소(에스테르)(9CI)

E3040 sulfate

HCID 178654564
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기본 정보개요이름 및 식별자물성화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
157192-07-9
표준 SMILES
CNc1nc2c(Cc3cccnc3)c(C)c(OS(=O)(=O)O)c(C)c2s1
InChIKey
LPZDTQCWCMPFND-UHFFFAOYSA-N
분자식
C16H17N3O4S2
평균 분자량
379.5 g/mol
단동위원소 질량
379.06604838

개요

5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has a role as a xenobiotic metabolite. It is a member of pyridines, an aryl sulfate, a member of benzothiazoles and a secondary amino compound. It is functionally related to an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-).

이름 및 식별자

우선 이름
E3040 sulfate
IUPAC
[5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl] hydrogen sulfate
현지명
6-벤조티아졸롤,5,7-디메틸-2-(메틸아미노)-4-(3-피리디닐메틸)-,황산수소(에스테르)(9CI)
영어명
6-Benzothiazolol, 5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-, hydrogen sulfate (ester) (9CI)
분자식
C16H17N3O4S2
분자량
379.45

이름 및 동의어

E3040 sulfate(5,7-dimethyl-2-(methylamino)-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl) hydrogen sulfate[5,7-dimethyl-2-(methylamino)-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl] hydrogen sulfateRefChem:920787157192-07-9CHEMBL2074805[5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl] hydrogen sulfateC115945,7-Dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfateE-3040 sulfateAC1L9EDTE3040 sulphate
이름 더 보기
6-벤조티아졸롤,5,7-디메틸-2-(메틸아미노)-4-(3-피리디닐메틸)-,황산수소(에스테르)(9CI)6-Benzothiazolol, 5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-, 6-(hydrogen sulfate)6-Benzothiazolol, 5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-, hydrogen sulfate (ester) (9CI)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfateCHEBI:4734SCHEMBL301969626-Benzothiazolol, 5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-, hydrogen sulfate (ester)Q271064575,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate

물성

구조 계산 물성

XLogP
3.3
극성 표면적
138 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
8
회전 가능 결합 수
5
무거운 원자 수
25
형식 전하
0
복잡도
556

화학 및 산업

공급사1 곳

济南思考化学有限公司0531-0000 · [email protected]

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데이터베이스 식별자

CAS
157192-07-9
PubChem CID
443293
ChEMBL
CHEMBL2074805
ChEBI
CHEBI:4734
Nikkaji
J973.993I