2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-amine

• ChemBase ID: 158042
• Molecular Formular: C16H25NO6
• Molecular Mass: 327.3728
• Monoisotopic Mass: 327.16818753
• SMILES: c1cc2c(cc1N)OCCOCCOCCOCCOCCO2
• Canonical SMILES: Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2
• InChI: InChI=1S/C16H25NO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12,17H2
• InChIKey: PZXYILUXRGTFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-amine
• IUPAC Traditional name: 2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-amine
• Synonyms: (Benzo-18-crown-6)-4′-ylamine; 4′-Aminobenzo-18-crown-6; (苯并-18-冠-6)-4′-基胺; 4'-氨基苯并-18-冠-6

Database IDs

• CAS Number: 68941-06-0
• MDL Number: MFCD00210009
• Beilstein Number: 5296463
• PubChem SID: 24845981; 162252178
• PubChem CID: 2724802

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.4205295
• LogD (pH = 7.4): 0.4688971
• Log P: 0.46955034
• Molar Refractivity: 85.8898 cm^3
• Polarizability: 33.342094 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

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

• Grade: technical
• Impurities: ≤10% water
• Empirical Formula (Hill Notation): C16H25NO6

DETAILS

Sigma Aldrich - 06913

Other Notes
Derivative of 18-crown-6 which can be derivatized by alkylation or acylation1,2,3,4