1,4,8,11-Tetraazacyclotetradecane (HCID 64964)

개요

1,4,8,11-tetraazacyclotetradecane is a saturated organic heteromonocyclic parent, a crown amine and an azacycloalkane. It derives from a hydride of a cyclotetradecane.

이름 및 식별자

우선 이름: 1,4,8,11-Tetraazacyclotetradecane
IUPAC: 1,4,8,11-tetrazacyclotetradecane
영어명: 1,4,8,11-TETRAAZACYCLOTETRADECANE
분자식: C10H24N4
분자량: 200.32

이름 및 동의어

1,4,8,11-TetraazacyclotetradecaneCyclam295-37-4EP5AZ544VPJM 1498CHEBI:37401NSC-180811DTXSID30183698NSC-80811JM-1498RefChem:129168DTXCID70106189

이름 더 보기

Plerixafor intermediatejm1498Cyclam, 98+%otetradecaneCompound PDK0168Valine Impurity 1341,4,8,11-TetraazacycLPlerixafor Impurity 67cyclaM, Methanol adduct

206-039-1MFCD000051051,4,8,11-tetrazacyclotetradecaneC10H24N4[14]aneN4CHEMBL1251501,4,8,11-tetraazacyclo-tetradecane1,4,8-Tris(trifluoroacetyl)cyclam

데이터베이스 식별자

CAS: 295-37-4
PubChem CID: 64964
DTXSID: DTXSID30183698
ChEMBL: CHEMBL125150
ChEBI: CHEBI:37401
UNII: EP5AZ544VP
EC Number: 206-039-1
Nikkaji: J146.576G

물성

구조 계산 물성

XLogP: -1.6
극성 표면적: 48.1 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 92.7

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Amines, Cyclic

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physical DescriptionWhite crystalline solid; Hygroscopic; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 184 · 184-186 °C (lit.)
끓는 점: 328.07 °C · 328.07°C (rough estimate)
밀도: 1.0203 · 1.0203 (rough estimate)
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 디클로로메탄 또는 메탄올에 용해됨
산도 계수 (pKa): 10.9 · 10.90±0.20(Predicted)
물리적 상태: 푹신한 바늘 모양의 결정성 분말
색상: 하얀색
수용성: 물에 용해됩니다.
BRN: 111811 · 111811
InChI: InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2
InChIKey: MDAXKAUIABOHTD-UHFFFAOYSA-N
SMILES: N1CCCNCCNCCCNCC1

화학적 성질

white fluffy needle-like crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (98%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1,4,8,11-Tetraazacyclotetradecane: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses convulsions in intraperitoneal lethal-dose studies of mice (LD50 = 371 mg/kg); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

안전 데이터

wgk: 3
rtecs: XA5254800
독성: LD50 intraperitoneal in mouse: 371mg/kg
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 3-9-34
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1,4,8,11-Tetraazacyclotetradecane is macrocyclic ligand that is used as an antioxidant in rubber and has been shown to suppress oxidation catalyzed by some metal ions.

일반 설명1,4,8,11-Tetraazacyclotetradecane is an azamacrocycle that forms more stable metal complexes as compared to open chain ligands.