1,4,7-Triazacyclononane
기본 정보
- CAS
4730-54-5- 표준 SMILES
C1CNCCNCCN1- InChIKey
ITWBWJFEJCHKSN-UHFFFAOYSA-N- 분자식
- C6H15N3
- 평균 분자량
- 129.2 g/mol
- 단동위원소 질량
- 129.12659749
개요
1,4,7-triazonane is a saturated organic heteromonocyclic parent, a crown amine and an azacycloalkane.
이름 및 식별자
- 우선 이름
- 1,4,7-Triazacyclononane
- IUPAC
- 1,4,7-triazonane
- 영어명
- 1,4,7-Triazacyclononane
- 분자식
- C6H15N3
- 분자량
- 129.2
이름 및 동의어
1,4,7-Triazacyclononane4730-54-51H-1,4,7-Triazonine, octahydro-2UIF93C5H3DTXSID50197095NSC-681101RefChem:415824DTXCID60119586637-157-51,4,7-TriazonanetacnOctahydro-1H-1,4,7-triazonine
이름 더 보기
157715Triazacyclononane1,4,8-Triazacyclononane1,4,7-Triazacyclonomane1,4,7-triazacycloheptaneTriazacyclononanewhitextl
MFCD00012358Triethylenetriamine[9]aneN3SCHEMBL132539CHEBI:374051,4,7-Triazacyclononane, 95%NSC681101EN300-213777
데이터베이스 식별자
- CAS
4730-54-5- PubChem CID
- 188318
- DTXSID
DTXSID50197095- ChEMBL
CHEMBL1650628- ChEBI
CHEBI:37405- UNII
- 2UIF93C5H3
- EC Number
- 637-157-5
- Nikkaji
- J351.553B
물성
구조 계산 물성
- XLogP
- -1.9
- 극성 표면적
- 36.1 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 45.1
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
Physical DescriptionWhite crystals; [MSDSonline]
물리화학적 성질
- 녹는점
- 42 · 42-45 °C (lit.)
- 끓는 점
- 110 · 110-130 °C/7 mmHg (lit.)
- 밀도
- 0.9987 · 0.9987 (rough estimate)
- 굴절률
- 1.462 · 1.4620 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · 2-8°C
- 수용성
- 물에 용해됨
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 수정 같은
- 산도 계수 (pKa)
- 10.57 · 10.57±0.20(Predicted)
- 색상
- 하얀색
- BRN
- 773877 · 773877
- InChI
- InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2
- InChIKey
- ITWBWJFEJCHKSN-UHFFFAOYSA-N
- SMILES
- N1CCNCCNCC1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Hazards SummaryCorrosive--causes burns; Inhalation of high concentration may cause chemical pneumonitis; [MSDSonline]
Hazard Classes and CategoriesSkin Corr. 1B (100%)
독성 정보
Adverse EffectsDermatotoxin - Skin burns.
안전 데이터
- wgk
- 3
- ridadr
- UN 3259 8/PG 2
- HS 번호
- 2933998090
- risk_code
- 34
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- 포장분류
- III
- 위험 등급
- 8
- F 고인화성물질
- 3-10-34
화학 및 산업
응용 분야
개요1,4,7-Triazacyclononane, known as "TACN" which is pronounced "tack-en," is a cyclic organic compound with the formula C6H12(NH)3. TACN is derived, formally speaking, from cyclononane by replacing three equidistant CH2 groups with NH groups. TACN is one of the oligomers derived from aziridine, C2H4NH. Other members of the series include diazacyclohexane, C4H8(NH)2, and the cyclic tetramer 1,4,7,10-tetraazacyclododecane.
용도1,4,7-Triazacyclononane (TACN) is a versatile platform from which various ligands can be derived to form effective chelators for (radio)copper(II) complexation. The ability of TACN-derivatives to form highly stable complexes with copper(II) is greatly influenced by the number and type of substituents on the macrocyclic ring. The formed copper(II) complexes show a broad variability in their thermodynamic stability and kinetic inertness, varying in structure from square-pyramidal to distorted octahedral. TACN-based BFCAs have also been used for indirect radiolabelling of biomolecules, rendering them suitable for imaging and therapy.
제조 방법
The ligand is prepared from diethylene triamine as follows by macrocyclization using ethyleneglycol ditosylate.H2NCH2CH2NHCH2CH2NH2 + 3 TsCl → Ts(H)NCH2CH2N(Ts)CH2CHH2N(H)Ts + 3 HCl Ts(H)NCH2CH2N(Ts)CH2CH2N(H)Ts + 2 NaOEt → Ts(Na)NCH2CH2N(Ts)CH2CH2N(Na)Ts Ts(Na)NCHH2CH2N(Ts)CH2CH2N(Na)Ts + TsOCH2CH2OTs + → [(CH2CH2N(Ts)]3 + 2 NaOTs [(CH2CH2N(Ts)]3 + 3 H2O → [CH2CH2NH]3 + 3 HOTs
상·하류 제품 정보
상류 원료
하류 제품
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