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

概要

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.

名称と識別子

優先名称: 1,4,8,11-Tetraazacyclotetradecane
IUPAC: 1,4,8,11-tetrazacyclotetradecane
現地名: 1,4,8,11-テトラアザシクロテトラデカン
英語名: 1,4,8,11-TETRAAZACYCLOTETRADECANE
分子式: C10H24N4
分子量: 200.32

名称と別名

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

名称をさらに表示

1,4,8,11-テトラアザシクロテトラデカン(1α,4β,8β,11α)-1,4,8,11-テトラアザシクロテトラデカンシクラム1,5,8,12-テトラアザシクロテトラデカンサイクラム1,4,8,11‐テトラアザシクロテトラデカン1-[4,11-ビス(2,2,2-トリフルオロアセチル)-1,4,8,11-テトラアザシクロテトラデカン-1-イル]-2,2,2-トリフルオロエタン-1-オン1,4,8-トリス(トリフルオロアセチル)-1,4,8,11-テトラアザシクロテトラデカン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

データベース識別子

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

物性

構造計算による物性

XLogP: -1.6
極性表面積: 48.1 Å²
水素結合供与体数: 4
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 92.7

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Amines, Cyclic

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

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

物理化学的性質

融点: 184 · 184-186 °C (lit.)
沸点: 328.07 °C · 328.07°C (rough estimate)
比重(密度): 1.0203 · 1.0203 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: ジクロロメタン、メタノール
酸解離定数(Pka): 10.9 · 10.90±0.20(Predicted)
外見: ふんわり針状結晶性粉末
色: 白い
水溶解度: 水に溶ける。
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
CAS データベース: 295 · 295-37-4(CAS DataBase Reference)

化学的性質

化学的特性white fluffy needle-like crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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%)

安全データ

F: 3-9-34
wgk: 3
rtecs: XA5254800
毒性: LD50 intraperitoneal in mouse: 371mg/kg
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用1,4,8,11-Tetraazacyclotetradecane is macrocyclic ligand that is used as an antioxidant in rubber and has been shown to suppress oxidation catalyzed by some metal ions.

一般的な説明1,4,8,11-Tetraazacyclotetradecane is an azamacrocycle that forms more stable metal complexes as compared to open chain ligands.

調製方法 · 1 件

純化方法Purify cyclam by recrystallisation from dioxane (white needles), and it sublimes above 120o. It has been distilled, b 132-140o/4-8mm. It forms complexes with metals and gives a sparingly soluble nitrate salt, m 205o(dec), which crystallises from H2O and is dried at 150o. [UV: Bosnich et al. Inorg Chem 4 1102 1963, van Alphen Recl Trav Chim Pays-Bas 56 343 1937, Beilstein 26 III/IV 1647.]