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

• ChemBase ID: 144676
• Molecular Formular: C12H28N4
• Molecular Mass: 228.37752
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dimethyl-1,4,8,11-tetraazacyclotetradecane
• IUPAC Traditional name: 1,8-dimethyl-1,4,8,11-tetraazacyclotetradecane
• Synonyms: 1,8-Dimethylcyclam; 1,8-Dimethyl-1,4,8,11-tetraazacyclotetradecane; 1,8-二甲基-1,4,8,11-四氮杂环十四烷

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.7156186
• LogD (pH = 7.4): -5.202468
• Log P: -0.5715983
• Molar Refractivity: 71.2178 cm^3
• Polarizability: 28.237612 Å^3
• Polar Surface Area: 30.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-99 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.944 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4940(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Empirical Formula (Hill Notation): C12H28N4

DETAILS

Sigma Aldrich - 526169

Packaging
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