Dota

HCID 121841CAS 60239-18-1
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기본 정보

표준 SMILES
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey
WDLRUFUQRNWCPK-UHFFFAOYSA-N
분자식
C16H28N4O8
평균 분자량
404.42 g/mol
단동위원소 질량
404.19071386

개요

DOTA is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has a role as a copper chelator and a chelator. It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.

이름 및 식별자

우선 이름
Dota
IUPAC
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
영어명
DOTA
분자식
C16H28N4O8
분자량
404.42

이름 및 동의어

DOTATetraxetan60239-18-11,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acidDota acid2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid1,4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid1,4,7,10-Dota2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic acidDOT-A1HTE449DGZNSC-681107
이름 더 보기
TETRAAZA1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrakisacetic acid2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid98% DOTADOTADOTANSC 681107
CHEBI:61028DTXSID602089842,2',2'',2'''-(1,4,7,10-TETRAAZACYCLODODECANE-1,4,7,10-TETRYL)TETRAACETIC ACID2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl)acetic acidRefChem:188911DTXCID101314751,4,7,10-Tetraazacyclododecane--N,N',N'',N'''-tetraacetic acidMFCD00068657

데이터베이스 식별자

CAS
60239-18-1
PubChem CID
121841
DTXSID
DTXSID60208984
ChEMBL
CHEMBL1721515
ChEBI
CHEBI:61028
UNII
1HTE449DGZ
EC Number
611-959-5
Nikkaji
J351.294K

물성

구조 계산 물성

XLogP
-10.6
극성 표면적
162 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
12
회전 가능 결합 수
8
무거운 원자 수
28

실험 및 물리화학적 성질

Chemical ClassesOther Uses -> Chelating Agents
Drugs · 2건

Pharmaceuticals

Pharmaceuticals -> Listed in ZINC15

Physical DescriptionLight yellow hygroscopic powder; [Aldrich MSDS]

물리화학적 성질

녹는점
267 °C · 267 °C
끓는 점
701.6 · 701.6±60.0 °C(Predicted)
밀도
1.321 · 1.321
저장 조건
Sealed in dry,Room Temperature
용해도
물(약간, 가열), 메탄올(약간)에 용해됨
산도 계수 (pKa)
2.16 · 2.16±0.10(Predicted)

화학적 성질

Colourless crystals

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (91.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 29-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21563
Hazards SummaryAn irritant; [Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (91.1%)

안전 데이터

wgk
3
HS 번호
29339900
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36
F 고인화성물질
3-10-34

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationChemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.

용도 및 제조

UsesUse (kg; approx.) in Germany (2009): >1000

응용 분야

용도Bifunctional DOTA aconjugates to peptides and has become an established strategy for constructing target-specific metal containing agents including targeted MRI contrast agents and diagnostic and ther apeutic radiopharmaceuticals.

상·하류 제품 정보

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
山东龙辰药业有限公司15964061209 15964061209 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
衢州信诺医药科技有限公司0570-3856196 13615701454 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

추가 설명

정의ChEBI: An azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group.

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