1,7-dioxa-4,10-diazacyclododecane

• ChemBase ID: 141401
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: C1COCCNCCOCCN1
• Canonical SMILES: C1CNCCOCCNCCO1
• InChI: InChI=1S/C8H18N2O2/c1-5-11-7-3-10-4-8-12-6-2-9-1/h9-10H,1-8H2
• InChIKey: PWJHXHMUGFXPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dioxa-4,10-diazacyclododecane
• IUPAC Traditional name: 1,7-dioxa-4,10-diazacyclododecane
• Synonyms: 1,7-Dioxa-4,10-diazacyclododecane; 1,7-Diaza-12-crown-4; 1,7-二氧杂-4,10-二氮杂环十二烷; 1,7-二氮-12-冠醚-4

Database IDs

• CAS Number: 294-92-8
• EC Number: 206-034-4
• MDL Number: MFCD00142571
• Beilstein Number: 606115
• PubChem SID: 162235635
• PubChem CID: 67522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.9777713
• LogD (pH = 7.4): -4.1744413
• Log P: -0.82275784
• Molar Refractivity: 47.5358 cm^3
• Polarizability: 19.178087 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C8H18N2O2

DETAILS

Sigma Aldrich - 73753

Packaging
100 mg in poly bottle