트리-티-부틸14710-테트라아자사이클로도데카

Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate

HCID 11237632CAS 122555-91-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIKey: NMHVTLJFPDOJOD-UHFFFAOYSA-N
분자식: C26H50N4O6
평균 분자량: 514.7 g/mol
단동위원소 질량: 514.37303532

이름 및 식별자

우선 이름: Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate
IUPAC: tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
현지명: 트리-티-부틸14710-테트라아자사이클로도데카
영어명: Tri-t-butyl 1 4 7 10-tetraazacyclododeca
분자식: C26H50N4O6
분자량: 514.7

이름 및 동의어

Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-triacetateRefChem:899005635-018-3122555-91-3DO3A tert-Butyl esterDO3A-t-Bu-esterMFCD05865261tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 1,4,7-tris(1,1-dimethylethyl) esterTri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate1,4,7-TRIS(TERT-BUTOXYCARBONYLMETHYL)-1,4,7,10-TETRAAZACYCLODODECANEDO3A tert-butyl;DO3A-t-Bu-ester

이름 더 보기

트리-티-부틸14710-테트라아자사이클로도데카DOTA-NHDO3A-t-Bu-ester(M-130)DO3AtBuDO3A tert-butylDO-(CH2COOt-Bu)3TETRAAZACYCLODODECANE-Gadobutrol Impurity 102

tert-Butyl 2-[4,7-bis(2-tert-butoxy-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic Acid Tri-tert-butyl EsterC26H50N4O6DO3Atert-ButylesterCMX8GL4N3YSCHEMBL583320orb1706206DTXSID40459679

데이터베이스 식별자

CAS: 122555-91-3
PubChem CID: 11237632
DTXSID: DTXSID40459679
UNII: CMX8GL4N3Y
EC Number: 635-018-3
Nikkaji: J1.448.993B

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 101 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 10
회전 가능 결합 수: 12
무거운 원자 수: 36
형식 전하: 0
복잡도: 665

물리화학적 성질

녹는점: 181 · 181-183℃
끓는 점: 561.6 · 561.6±50.0 °C(Predicted)
밀도: 1.022 · 1.022
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 저융점 고체
산도 계수 (pKa): 9.57 · 9.57±0.20(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
InChIKey: NMHVTLJFPDOJOD-UHFFFAOYSA-N
SMILES: N1(CC(OC(C)(C)C)=O)CCNCCN(CC(OC(C)(C)C)=O)CCN(CC(OC(C)(C)C)=O)CC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26

화학 및 산업

응용 분야

용도Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate with amide ligands bearing positively charged terbium complexes are used for sensitive detection of NADPH-dependent enzyme activities.