1,4,7,10-tetraoxa-13-azacyclopentadecane

• ChemBase ID: 75110
• Molecular Formular: C10H21NO4
• Molecular Mass: 219.27804
• Monoisotopic Mass: 219.14705816
• SMILES: O1CCNCCOCCOCCOCC1
• Canonical SMILES: N1CCOCCOCCOCCOCC1
• InChI: InChI=1S/C10H21NO4/c1-3-12-5-7-14-9-10-15-8-6-13-4-2-11-1/h11H,1-10H2
• InChIKey: BJUOQSZSDIHZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10-tetraoxa-13-azacyclopentadecane
• IUPAC Traditional name: 1,4,7,10-tetraoxa-13-azacyclopentadecane
• Synonyms: 1-Aza-15-crown-5-ether; 1,4,7,10-Tetraoxa-13-azacyclopentadecane; 1-Aza-15-crown-5; 1,4,7,10-四氧杂-13-氮杂环十五烷; 氮杂-15-冠醚-5; 1-偶氮-15-冠-5

Database IDs

• CAS Number: 66943-05-3
• EC Number: 266-523-3
• MDL Number: MFCD00075465
• Beilstein Number: 971959
• PubChem SID: 24862413; 162040028; 24847148
• PubChem CID: 544820

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6299076
• LogD (pH = 7.4): -2.2282913
• Log P: -0.55230546
• Molar Refractivity: 56.8984 cm^3
• Polarizability: 22.757488 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-40 °C; 35-37 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: ≥98.0% (NT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H21NO4

DETAILS

Sigma Aldrich - 364096

Packaging
1 g in glass bottle

Sigma Aldrich - 11380

Other Notes
Building block for the synthesis of bis-crown ethers, lariat ethers and other monofuctionalized macrocycles1