1,5,9-trimethyl-1,5,9-triazacyclododecane

• ChemBase ID: 156703
• Molecular Formular: C12H27N3
• Molecular Mass: 213.36288
• Monoisotopic Mass: 213.22049788
• SMILES: CN1CCCN(CCCN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C)CCCN(CCC1)C
• InChI: InChI=1S/C12H27N3/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h4-12H2,1-3H3
• InChIKey: LRPVVAOGGZFVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,9-trimethyl-1,5,9-triazacyclododecane
• IUPAC Traditional name: 1,5,9-trimethyl-1,5,9-triazacyclododecane
• Synonyms: 1,5,9-Trimethyl-1,5,9-triazacyclododecane; 1,5,9-三甲基-1,5,9-三氮杂环十二烷

Database IDs

• CAS Number: 133256-59-4
• MDL Number: MFCD00134462
• Beilstein Number: 4858723
• PubChem SID: 162250840; 24889727
• PubChem CID: 398744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -6.7126694
• LogD (pH = 7.4): -3.634509
• Log P: 0.23581278
• Molar Refractivity: 68.6535 cm^3
• Polarizability: 26.71709 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-60 °C/0.1 mmHg(lit.)
• Flash Point: 108 °C; 226 °F
• Density: 0.91 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C12H27N3