기본 정보
- CAS
151852-61-8- 표준 SMILES
O=C(O)CN1CCN(CC(=O)O)CCN([C@H](CO)[C@H](O)CO)CCN(CC(=O)O)CC1- InChIKey
JZNZSKXIEDHOBD-HUUCEWRRSA-N- 분자식
- C18H34N4O9
- 평균 분자량
- 450.5 g/mol
- 단동위원소 질량
- 450.23257867
이름 및 식별자
- 우선 이름
- Butrol
- IUPAC
- 2-[4,10-bis(carboxymethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
- 영어명
- rel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxyMethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid
- 분자식
- C18H34N4O9
- 분자량
- 450.48
이름 및 동의어
Butrol151852-61-8UNII-SMG09YI7I8SMG09YI7I81,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-((1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl)-, rel-RefChem:2000071,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETIC ACID, 10-(2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL)-, (R*,S*)-(+-)-2-[4,10-bis(carboxymethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acidrel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acidrel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid (>85%)1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2,3-dihydroxy-1-(hydroxymethyl)propyl)-, (R*,S*)-(+/-)-rel-2,2',2''-(10-((2R,3S)-1,3,4-Trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
이름 더 보기
Gadobutrol Impurity 57GADOBUTROL intermediateVildagliptin Impurity 88Gadobenic acid EP impurity BGadobutrol (Free Form) (Calcobutrol (Free Form))Gadobutrol Impurity 65 (Gadobutrol EP Impurity B)Butrol triammonia saltQ: What is Butrol triammonia salt Q: What is the CAS Number of Butrol triammonia salt1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[(1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl]-, rel-
데이터베이스 식별자
- CAS
151852-61-8- PubChem CID
- 72058
- UNII
- SMG09YI7I8
- Nikkaji
- J911.130A
물성
구조 계산 물성
- XLogP
- -9.8
- 극성 표면적
- 186 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 548
물리화학적 성질
- 녹는점
- 220 °C · >220°C (subl.)
- 끓는 점
- 738.461 · 738.461±60.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.344 · 1.344±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 저장 조건
- Refrigerator, under inert atmosphere
- 용해도
- 메탄올(약간 용해됨), 물(약간 용해됨)
- 산도 계수 (pKa)
- 1.833 · 1.833±0.10(predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
화학 및 산업
응용 분야
용도rel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid is an intermediate in the synthesis of Calcobutrol (C145700), a new macrocyclic polyhydroxylated gadolinium chelate derivative which can be used as a contrast agent for Magnetic Resonance Imaging (MRI).
공급사27 곳
天津始加生物医药科技有限公司15022261580 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
台州川旭医药科技有限公司[email protected] 15165038510 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
관련 반응
1건
화합물 노트
불러오는 중…