4,7,13,16,21-pentaoxa-1,10-diazabicyclo[8.8.5]tricosane

• ChemBase ID: 148676
• Molecular Formular: C16H32N2O5
• Molecular Mass: 332.43568
• Monoisotopic Mass: 332.23112213
• SMILES: C1COCCN2CCOCCOCCN1CCOCCOCC2
• Canonical SMILES: O1CCN2CCOCCOCCN(CC1)CCOCCOCC2
• InChI: InChI=1S/C16H32N2O5/c1-7-19-8-2-18-5-11-22-15-13-20-9-3-17(1)4-10-21-14-16-23-12-6-18/h1-16H2
• InChIKey: HDLXPNDSLDLJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,13,16,21-pentaoxa-1,10-diazabicyclo[8.8.5]tricosane
• IUPAC Traditional name: 4,7,13,16,21-pentaoxa-1,10-diazabicyclo[8.8.5]tricosane
• Synonyms: Cryptanol; Kryptofix® 221; 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane; 4,7,13,16,21-五氧-1,10-二氮二环[8.8.5]二十三烷; 4,7,13,16,21-五氧杂-1,10-二氮杂二环[8.8.5]廿三烷

Database IDs

• CAS Number: 31364-42-8
• EC Number: 250-592-1
• MDL Number: MFCD00005108
• Beilstein Number: 616444
• PubChem SID: 24857516; 162242851
• PubChem CID: 123438

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -3.465606
• LogD (pH = 7.4): -0.740783
• Log P: -0.36911345
• Molar Refractivity: 89.2867 cm^3
• Polarizability: 35.291542 Å^3
• Polar Surface Area: 52.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Flash Point: 113 °C; 235.4 °F
• Density: 1.11; 1.111 g/mL at 20 °C(lit.)
• Refractive Index: 1.5010; n20/D 1.5018(lit.)

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C16H32N2O5

DETAILS

Sigma Aldrich - 291161

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

Sigma Aldrich - 76965

Legal Information
Kryptofix is a registered trademark of Merck KGaA