5-(아세트아미도)-N,N'-비스(2,3-디히드록시프로필)-2,4,6-트리요도-1,3-벤젠디카르복스아미드

5-Acetamido-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

HCID 11115326

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 31127-80-7
표준 SMILES: CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIKey: BHCBLTRDEYPMFZ-UHFFFAOYSA-N
분자식: C16H20I3N3O7
평균 분자량: 747.06 g/mol

개요

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이름 및 식별자

우선 이름: 5-Acetamido-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
IUPAC: 5-acetamido-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
현지명: 5-(아세트아미도)-N,N'-비스(2,3-디히드록시프로필)-2,4,6-트리요도-1,3-벤젠디카르복스아미드
영어명: 5-(Acetamido)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
분자식: C16H20I3N3O7
분자량: 747.06

이름 및 동의어

5-Acetamido-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamideRefChem:53185431127-80-75-(Acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide5-Acetamido-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide5-(Acetamido)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide1,3-BENZENEDICARBOXAMIDE, 5-(ACETYLAMINO)-N1,N3-BIS(2,3-DIHYDROXYPROPYL)-2,4,6-TRIIODO-Iomeprol hydrolysate-1UNII-BK2UH2P4365-acetamido-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamideMFCD080633545-acetylamino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

이름 더 보기

5-(아세트아미도)-N,N'-비스(2,3-디히드록시프로필)-2,4,6-트리요도-1,3-벤젠디카르복스아미드HYDROLYSATEIohexol Impurity Biohexol hydrolysate5-Acetamido-N<Iohexol Impurity 1Iodohyl hydrolysateIohexol HydrolyzateIodixanol Impurity BIOHEXOL INTERMEDIATE

5-(Acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamideBK2UH2P436Isophthalamide, 5-acetamido-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-(+/-)-5-(Acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide1,3-Benzenedicarboxamide, 5-(acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(ACETYLAMINO)-N1,N3-BIS(2,3-DIHYDROXYPROPYL)-2,4,6-TRIIODO-1,3-BENZENEDICARBOXAMIDE5-acetamido-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamideN1,N3-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide

데이터베이스 식별자

CAS: 31127-80-7、66108-90-5
PubChem CID: 11115326
DTXSID: DTXSID20953226
UNII: BK2UH2P436
EC Number: 266-163-7、608-582-3
Nikkaji: J2.326.394G

물성

구조 계산 물성

XLogP: -2.3
극성 표면적: 168 Å²
수소 결합 공여자 수: 7
수소 결합 수용자 수: 7
회전 가능 결합 수: 9
무거운 원자 수: 29
형식 전하: 0
복잡도: 546

물리화학적 성질

녹는점: 274 · 274-276°C
끓는 점: 746.1 · 746.1±60.0 °C(Predicted)
밀도: 2.289 · 2.289±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨, 가열), 메탄올(약간 용해됨, 가열)
산도 계수 (pKa): 11.45 · 11.45±0.46(Predicted)
색상: 흰색에서 황백색까지
안정성: 흡습성
주요 응용: 의약품(소분자)
InChI: InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)
InChIKey: BHCBLTRDEYPMFZ-UHFFFAOYSA-N
SMILES: C1(C(NCC(O)CO)=O)=C(I)C(NC(C)=O)=C(I)C(C(NCC(O)CO)=O)=C1I

화학적 성질

Whitye To Off-White Solid

안전 및 규제

안전 데이터

wgk: WGK 3
HS 번호: 29242990
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-(Acetamido)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide can be used as an intermediate used in the synthesis of imaging agents such as Iohexol (I729500).