가도테리돌관련화합물A(50MG)(10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODE-CANE-1,4,7-TRIACETICACID)
10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid
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기본 정보
- CAS
120041-08-9- 표준 SMILES
CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1- InChIKey
IQUHNCOJRJBMSU-UHFFFAOYSA-N- 분자식
- C17H32N4O7
- 평균 분자량
- 404.5 g/mol
- 단동위원소 질량
- 404.22709936
개요
H3HP-DO3A is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.
이름 및 식별자
- 우선 이름
- 10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid
- IUPAC
- 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
- 현지명
- 가도테리돌관련화합물A(50MG)(10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODE-CANE-1,4,7-TRIACETICACID)
- 영어명
- GADOTERIDOL RELATED COMPOUND A (50 MG) (10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODE-CANE-1,4,7-TRIACETIC ACID)
- 분자식
- C17H32N4O7
- 분자량
- 404.46
이름 및 동의어
120041-08-9B30KIN2I3Q10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2-hydroxypropyl)-2-(4,7-Bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl)acetic acidRefChem:1057195Desgadolinium GadoteridolHP-DO3AH3HP-DO3A2,2',2''-(10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid1,4,7-tris(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane
이름 더 보기
가도테리돌관련화합물A(50MG)(10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODE-CANE-1,4,7-TRIACETICACID)2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecan-1-Gadoteridol Related Compound A (10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic (1287642)
2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acidGadoteridol Related Compound AGadoteridol Impurity 11UNII-B30KIN2I3QSCHEMBL277275CHEMBL1615776CHEBI:37387IQUHNCOJRJBMSU-UHFFFAOYSA-N
물성
구조 계산 물성보충 중
- XLogP
- -8.2
- 극성 표면적
- 145 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 488
실험 및 물리화학적 성질
DrugsPharmaceuticals
물리화학적 성질
- 주요 응용
- 의약품(소분자)
- InChI
- 1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)
- InChIKey
- IQUHNCOJRJBMSU-UHFFFAOYSA-N
- SMILES
- N1(CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)CC(O)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2942000000
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Desgadolinium Gadoteridol is an impurity in the synthesis of Gadoteridol (G125900), which is used an MRI contrast chelating agent.
관련 반응
8건
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