2,5-dioxa-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene

• ChemBase ID: 158497
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
• Canonical SMILES: C1CCNCc2ccccc2OCCOc2c(CN1)cccc2
• InChI: InChI=1S/C19H24N2O2/c1-3-8-18-16(6-1)14-20-10-5-11-21-15-17-7-2-4-9-19(17)23-13-12-22-18/h1-4,6-9,20-21H,5,10-15H2
• InChIKey: CHCYHXIUMOKQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxa-13,17-diazatricyclo[17.4.0.0^6,^1^1]tricosa-1(23),6,8,10,19,21-hexaene
• IUPAC Traditional name: 2,5-dioxa-13,17-diazatricyclo[17.4.0.0^6,^1^1]tricosa-1(23),6,8,10,19,21-hexaene
• Synonyms: 6,7,8,9,10,11,17,18-Octahydro-5H-dibenzo[e,n]-1,4,8,12-dioxadiazacyclopentadecene; 5,6,14,15-Dibenzo-1,4-dioxa-8,12-diazacyclopentadeca-5,14-diene; 6,7,8,9,10,11,17,18-八氢-5H-二苯并[e,n]-1,4,8,12-二氧杂二氮杂环十五烯; 5,6,14,15-二苯并-1,4-二氧杂-8,12-二氮杂环十五-5,14-二烯

Database IDs

• CAS Number: 65639-43-2
• EC Number: 265-848-8
• MDL Number: MFCD00042749
• Beilstein Number: 1023420
• PubChem SID: 162252633; 24860310
• PubChem CID: 5070896

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6031392
• LogD (pH = 7.4): 0.031660084
• Log P: 2.4647567
• Molar Refractivity: 92.4658 cm^3
• Polarizability: 36.504257 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144 °C

Safety Information

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

Product Information

• Purity: ≥98.0% (NT)
• Empirical Formula (Hill Notation): C19H24N2O2

DETAILS

Sigma Aldrich - 33537

Other Notes
Mixed donor macrocyclic ligand; complexes with transition metals1
Packaging
5 g in glass bottle