1,4,10-trioxa-7,13-diazacyclopentadecane

• ChemBase ID: 120359
• Molecular Formular: C10H22N2O3
• Molecular Mass: 218.29328
• Monoisotopic Mass: 218.16304257
• SMILES: N1CCOCCNCCOCCOCC1
• Canonical SMILES: C1CNCCOCCOCCNCCO1
• InChI: InChI=1S/C10H22N2O3/c1-5-13-6-2-12-4-8-15-10-9-14-7-3-11-1/h11-12H,1-10H2
• InChIKey: STHIZMRUXPMSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,10-trioxa-7,13-diazacyclopentadecane
• IUPAC Traditional name: 1,4,10-trioxa-7,13-diazacyclopentadecane
• Synonyms: 1,4,10-trioxa-7,13-diazacyclopentadecane; Kryptofix® 21; 1,4,10-Trioxa-7,13-diaza-cyclopentadecane; 1,4,10-三氧杂-7,13-二氮杂-环十五烷

Database IDs

• CAS Number: 31249-95-3
• EC Number: 250-530-3
• MDL Number: MFCD00005109
• Beilstein Number: 607391
• PubChem SID: 24858583; 162214712
• PubChem CID: 123435

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.0248423
• LogD (pH = 7.4): -4.221561
• Log P: -0.86973333
• Molar Refractivity: 58.5793 cm^3
• Polarizability: 23.564058 Å^3
• Polar Surface Area: 51.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~80 °C; 88-91 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥95.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H22N2O3

DETAILS

Sigma Aldrich - 307327

Packaging
1 g in glass bottle
Legal Information
Kryptofix is a registered trademark of Merck KGaA

Sigma Aldrich - 92870

Other Notes
Synthesis of disubstituted derivatives1,2
Legal Information
Kryptofix is a registered trademark of Merck KGaA