2-(4-methoxyphenyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate

• ChemBase ID: 83690
• Molecular Formular: C15H13ClN2O5
• Molecular Mass: 336.72712
• Monoisotopic Mass: 336.05129921
• SMILES: [Cl](=O)(=O)(=O)[O-].[n+]12ccccc1nc(cc2)c1ccc(cc1)OC
• Canonical SMILES: [O-][Cl](=O)(=O)=O.COc1ccc(cc1)c1cc[n+]2c(n1)cccc2
• InChI: InChI=1S/C15H13N2O.ClHO4/c1-18-13-7-5-12(6-8-13)14-9-11-17-10-3-2-4-15(17)16-14;2-1(3,4)5/h2-11H,1H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: DERRSMSPNXCECF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate ion
• Synonyms: 2-(4-methoxyphenyl)pyrido[1,2-a]pyrimidin-5-ium perchlorate

Database IDs

• MDL Number: MFCD00178659
• PubChem SID: 162070807
• PubChem CID: 2780748

CALCULATED PROPERTIES

• Acid pKa: 19.04412
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22121628
• LogD (pH = 7.4): 0.22121628
• Log P: 0.22121628
• Molar Refractivity: 71.5068 cm^3
• Polarizability: 28.432615 Å^3
• Polar Surface Area: 26.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true