4-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-4-methylmorpholin-4-ium iodide

• ChemBase ID: 80951
• Molecular Formular: C14H19ClINO3
• Molecular Mass: 411.66303
• Monoisotopic Mass: 411.00981915
• SMILES: [N+]1(Cc2cc(cc3c2OCOC3)Cl)(CCOCC1)C.[I-]
• Canonical SMILES: Clc1cc2COCOc2c(c1)C[N+]1(C)CCOCC1.[I-]
• InChI: InChI=1S/C14H19ClNO3.HI/c1-16(2-4-17-5-3-16)8-11-6-13(15)7-12-9-18-10-19-14(11)12;/h6-7H,2-5,8-10H2,1H3;1H/q+1;/p-1
• InChIKey: RHDJALFZWXWGIA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-4-methylmorpholin-4-ium iodide
• IUPAC Traditional name: 4-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-4-methylmorpholin-4-ium iodide
• Synonyms: 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-1,4-oxazinan-4-ium iodide

Database IDs

• MDL Number: MFCD00107713
• PubChem SID: 162068070
• PubChem CID: 2776789

CALCULATED PROPERTIES

• Acid pKa: 17.947104
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2054684
• LogD (pH = 7.4): -2.2054684
• Log P: -2.2054684
• Molar Refractivity: 85.2644 cm^3
• Polarizability: 29.006395 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true