1,8-dimethyl-1,4,8,11-tetraazacyclotetradecane

• ChemBase编号: 144676
• 分子式: C12H28N4
• 平均质量: 228.37752
• 单一同位素质量: 228.23139692
• SMILES: CN1CCCNCCN(CCCNCC1)C
• Canonical SMILES: CN1CCNCCCN(CCNCCC1)C
• InChI: InChI=1S/C12H28N4/c1-15-9-3-5-14-8-12-16(2)10-4-6-13-7-11-15/h13-14H,3-12H2,1-2H3
• InChIKey: BNLDMZVBFXARKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,8-dimethyl-1,4,8,11-tetraazacyclotetradecane
• IUPAC传统名: 1,8-dimethyl-1,4,8,11-tetraazacyclotetradecane
• 别名: 1,8-二甲基-1,4,8,11-四氮杂环十四烷; 1,8-Dimethylcyclam; 1,8-Dimethyl-1,4,8,11-tetraazacyclotetradecane

登记号

• CAS号: 214078-92-9
• MDL号: MFCD03427012
• PubChem SID: 162238888; 24874539
• PubChem CID: 4659299

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.7156186
• LogD (pH = 7.4): -5.202468
• Log P: -0.5715983
• 摩尔折射率: 71.2178 cm^3
• 极化性: 28.237612 Å^3
• 极化表面积: 30.54 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

• 沸点: 98-99 °C(lit.)
• 闪点: 194 °F; 90 °C
• 密度: 0.944 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.4940(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• Empirical Formula (Hill Notation): C12H28N4

详细说明

Sigma Aldrich - 526169

包装
5 g in glass bottle
Application
Reactant for:
• Ferromagnetic coupling of copper(II) and nickel(II) complexes1
• Preparation of cyclam bridged dinuclear platinum(II) complex as an antitumor agent2
• Preparation of dimethylcyclam based fluoroionophore having Hg2+- and Cd2+-selective signaling behaviors3