2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaen-11-amine

• ChemBase ID: 157816
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1ccc2c(c1)OCCOCCOc1ccc(cc1OCCOCCO2)N
• Canonical SMILES: Nc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cccc1
• InChI: InChI=1S/C20H25NO6/c21-16-5-6-19-20(15-16)27-14-10-23-8-12-25-18-4-2-1-3-17(18)24-11-7-22-9-13-26-19/h1-6,15H,7-14,21H2
• InChIKey: FFYZYAKXQMHVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosa-1(26),9,11,13,22,24-hexaen-11-amine
• IUPAC Traditional name: 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosa-1(26),9,11,13,22,24-hexaen-11-amine
• Synonyms: 4′-Aminodibenzo-18-crown-6; 4′-氨基二苯并-18-冠醚-6

Database IDs

• CAS Number: 126531-26-8
• MDL Number: MFCD00187888
• Beilstein Number: 8865948
• PubChem SID: 24846100; 162251953
• PubChem CID: 2724828

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0008588
• LogD (pH = 7.4): 2.0492265
• Log P: 2.0498798
• Molar Refractivity: 100.8182 cm^3
• Polarizability: 39.186275 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C20H25NO6