2H,3H,5H,6H,8H,9H,11H,12H-naphtho[2,3-b]1,4,7,10,13-pentaoxacyclopentadecane

• ChemBase ID: 8393
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: O1CCOCCOCCOc2c(OCC1)cc1c(c2)cccc1
• Canonical SMILES: O1CCOc2cc3ccccc3cc2OCCOCCOCC1
• InChI: InChI=1S/C18H22O5/c1-2-4-16-14-18-17(13-15(16)3-1)22-11-9-20-7-5-19-6-8-21-10-12-23-18/h1-4,13-14H,5-12H2
• InChIKey: BDTDDXDRCOLVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,6H,8H,9H,11H,12H-naphtho[2,3-b]1,4,7,10,13-pentaoxacyclopentadecane
• IUPAC Traditional name: 2H,3H,5H,6H,8H,9H,11H,12H-naphtho[2,3-b]1,4,7,10,13-pentaoxacyclopentadecane
• Synonyms: 2,3-Naphtho-15-crown-5; 2,3-Naphtho-15-crown-5; 2,3-萘并-15-冠醚-5

Database IDs

• CAS Number: 17454-47-6
• MDL Number: MFCD00068674
• Beilstein Number: 1651900
• PubChem SID: 24886076; 160971700
• PubChem CID: 2760173

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3349285
• LogD (pH = 7.4): 2.3349285
• Log P: 2.3349285
• Molar Refractivity: 86.5961 cm^3
• Polarizability: 35.258366 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118 °C; 117-118°C

Safety Information

• German water hazard class: 3
• TSCA Listed: true
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC); 97%
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C18H22O5

DETAILS

Sigma Aldrich - 70385

General description
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Other Notes
Potassium-selective ionophore1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH