1,5,9-triazacyclododecane

• ChemBase ID: 138843
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: C1CNCCCNCCCNC1
• Canonical SMILES: C1CCNCCCNCCCN1
• InChI: InChI=1S/C9H21N3/c1-4-10-6-2-8-12-9-3-7-11-5-1/h10-12H,1-9H2
• InChIKey: VQFZKDXSJZVGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,9-triazacyclododecane
• IUPAC Traditional name: 1,5,9-triazacyclododecane
• Synonyms: 1,5,9-Triazacyclododecane; 1,5,9-三氮杂环十二烷

Database IDs

• CAS Number: 294-80-4
• MDL Number: MFCD00013325
• Beilstein Number: 636026
• PubChem SID: 24859189; 162233094
• PubChem CID: 470778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -8.672564
• LogD (pH = 7.4): -5.769974
• Log P: -0.91333103
• Molar Refractivity: 52.7694 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 36.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35 °C(lit.)
• Boiling Point: 77-78 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3263 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H21N3

DETAILS

Sigma Aldrich - 319791

Packaging
100 mg in glass bottle