1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

• ChemBase ID: 75112
• Molecular Formular: C12H26N2O4
• Molecular Mass: 262.34584
• Monoisotopic Mass: 262.18925732
• SMILES: O1CCNCCOCCOCCNCCOCC1
• Canonical SMILES: C1NCCOCCOCCNCCOCCOC1
• InChI: InChI=1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2
• InChIKey: NLMDJJTUQPXZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• IUPAC Traditional name: cryptand 2.2
• Synonyms: 4,13-Diaza-18-crown-6-ether; 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane; 1,10-Diaza-18-crown-6; 1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane; 1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane; 1,10-Diaza-18-crown-6; 1,10-二氮杂-18-冠-6; 1,4,10,13-四氧杂-7,16-二氮杂环十八烷; 1,10-偶氮-18-冠-6

Database IDs

• CAS Number: 23978-55-4
• EC Number: 245-965-0
• MDL Number: MFCD00005112
• Beilstein Number: 609764
• PubChem SID: 24857813; 162040030
• PubChem CID: 72805

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -7.0719132
• LogD (pH = 7.4): -4.2686806
• Log P: -0.9167089
• Molar Refractivity: 69.6228 cm^3
• Polarizability: 27.95237 Å^3
• Polar Surface Area: 60.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114 °C(lit.)

Safety Information

• RTECS: HM1650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96%; 96%
• Empirical Formula (Hill Notation): C12H26N2O4

DETAILS

Sigma Aldrich - 295809

Packaging
1 g in glass bottle