1,4,7,10-테트라아자시클로도데칸-1,4,7,10-테트라아세트산,2-[(4-이소티오시아나토페닐)메틸]-

(p-SCN-Bn)-dota

HCID 10123265

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 127985-74-4
표준 SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(N=C=S)cc2)CN(CC(=O)O)CC1
InChIKey: UDOPJKHABYSVIX-UHFFFAOYSA-N
분자식: C24H33N5O8S
평균 분자량: 551.6 g/mol
단동위원소 질량: 551.2049842

이름 및 식별자

우선 이름: (p-SCN-Bn)-dota
IUPAC: 2-[4,7,10-tris(carboxymethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
현지명: 1,4,7,10-테트라아자시클로도데칸-1,4,7,10-테트라아세트산,2-[(4-이소티오시아나토페닐)메틸]-
영어명: 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-[(4-isothiocyanatophenyl)methyl]-
분자식: C24H33N5O8S
분자량: 551.61

이름 및 동의어

127985-74-4(p-SCN-Bn)-dotap-SCN-Bz-dotaUNII-13KT123BYW13KT123BYW1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-((4-isothiocyanatophenyl)methyl)-1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-[(4-isothiocyanatophenyl)methyl]-RefChem:196563p-SCN-Bn-DOTA1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraaceticacid, 2-[(4-isothiocyanatophenyl)methyl]-2-[4,7,10-tris(carboxymethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acidMFCD11112156

이름 더 보기

1,4,7,10-테트라아자시클로도데칸-1,4,7,10-테트라아세트산,2-[(4-이소티오시아나토페닐)메틸]-DOTA-Bn-SCNDOTA-p-NCS-Bnp-SCN-Bn-DOTA(B-205)p-NCS-Bn-DOTADOTA-p-NCS-Bn(TFA）p-SCN-Bn-DOTA, ≥94%P-SCN-Bn-DOTA, 10 mM in DMSOp-SCN-Bn-DOTA,(p-SCN-Bn)-dotaGadobutrol Impurity 33 Monomer

2,2',2'',2'''-(2-(4-Isothiocyanatobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic acid2-[(4-Isothiocyanatophenyl)methyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acidSCHEMBL210579orb1691845orb2900955C24H33N5O8SDTXSID10435844UDOPJKHABYSVIX-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 127985-74-4
PubChem CID: 10123265
DTXSID: DTXSID10435844
UNII: 13KT123BYW
Nikkaji: J2.645.919B

물성

구조 계산 물성

XLogP: -7.2
극성 표면적: 207 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 14
회전 가능 결합 수: 11
무거운 원자 수: 38
형식 전하: 0
복잡도: 863

물리화학적 성질

끓는 점: 826.9 · 826.9±65.0 °C(Predicted)
밀도: 1.39 · 1.39±0.1 g/cm3(Predicted)
산도 계수 (pKa): 2.46 · 2.46±0.10(Predicted)
물리적 상태: Solid
색상: White to off-white
InChIKey: UDOPJKHABYSVIX-UHFFFAOYSA-N
SMILES: N1(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1CC1=CC=C(N=C=S)C=C1

화학 및 산업

응용 분야

용도p-SCN-Bn-DOTA, is a Bifunctional chelator, that can be used in the preparation of gadolinium complexes as MRI blood contrast agents.

공급사66 곳

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

天津瑞德法莫科技有限公司13821803402 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

西安瑞禧生物科技有限公司7895 17778953996 · [email protected]

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