1,4,7,10-tetraazacyclododecane

• ChemBase编号: 92456
• 分子式: C8H20N4
• 平均质量: 172.2712
• 单一同位素质量: 172.16879666
• SMILES: N1CCNCCNCCNCC1
• Canonical SMILES: N1CCNCCNCCNCC1
• InChI: InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2
• InChIKey: QBPPRVHXOZRESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,7,10-tetraazacyclododecane
• IUPAC传统名: cyclen
• 别名: 1,4,7,10-四氮环十二烷; 轮环藤宁; Cyclen; 1,4,7,10-Tetraazacyclododecane; Cyclen; 1,4,7,10-Tetrazacyclododecane; NSC 629374; Tetraaza-12-crown-4; 1,4,7,10-Tetraazacyclododecane; Cyclen; 1,4,7,10-Tetraazacyclododecane 98%

登记号

• CAS号: 294-90-6
• MDL号: MFCD00066281
• Beilstein号: 606114
• PubChem SID: 24860658; 162079154
• PubChem CID: 64963
• CHEBI ID: 37391
• CHEMBL: 19880
• Chemspider ID: 58488
• 维基百科标题: Cyclen

理论计算性质

• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -8.282568
• LogD (pH = 7.4): -5.984462
• Log P: -1.4576137
• 摩尔折射率: 50.8976 cm^3
• 极化性: 20.854433 Å^3
• 极化表面积: 48.12 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid; White Solid
• 熔点: 110-112°C; 110-113 °C(lit.); 110-113°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: Irritant
• RTECS编号: XA5253000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/38
• 安全公开号: 26-36
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H302-H312-H314-H410
• GHS警示性声明: P273-P280-P305 + P351 + P338-P310-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C8H20N4

详细说明

Sigma Aldrich - 339652

包装
250 mg in glass bottle

Toronto Research Chemicals - C987745

Macrocyclic aza analogue of the crown ether 12-crown-4. Cyclen compounds are capable of selectively binding cations and are used as a ligand with chemicals used in MRI contrast (as well ass other imaging) agents.

参考文献

• Jeon, J.W. et al.: Bioorg. Med. Chem., 11, 2901 (2003)