4,7,13,18-tetraoxa-1,10-diazabicyclo[8.5.5]icosane

• ChemBase ID: 148289
• Molecular Formular: C14H28N2O4
• Molecular Mass: 288.38312
• Monoisotopic Mass: 288.20490739
• SMILES: C1COCCN2CCOCCN1CCOCCOCC2
• Canonical SMILES: C1COCCN2CCOCCN(CCO1)CCOCC2
• InChI: InChI=1S/C14H28N2O4/c1-7-17-9-3-16-4-10-18-8-2-15(1)5-11-19-13-14-20-12-6-16/h1-14H2
• InChIKey: LVNQVIZBPSRXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,13,18-tetraoxa-1,10-diazabicyclo[8.5.5]icosane
• IUPAC Traditional name: 4,7,13,18-tetraoxa-1,10-diazabicyclo[8.5.5]icosane
• Synonyms: Kryptofix® 211; 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]eicosane; 4,7,13,18-四氧杂-1,10-二氮杂二环[8.5.5]二十烷

Database IDs

• CAS Number: 31250-06-3
• EC Number: 250-531-9
• MDL Number: MFCD00012396
• PubChem SID: 24858584; 162242465
• PubChem CID: 169276

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.6788669
• LogD (pH = 7.4): -0.7946266
• Log P: -0.32213792
• Molar Refractivity: 78.2432 cm^3
• Polarizability: 30.902882 Å^3
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130 °C/0.002 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.097 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5057(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-28-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C14H28N2O4

DETAILS

Sigma Aldrich - 307335

Packaging
100 mg in ampule
Legal Information
Kryptofix is a registered trademark of Merck KGaA