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

• ChemBase ID: 83689
• Molecular Formular: C14H10Cl2N2O4
• Molecular Mass: 341.1462
• Monoisotopic Mass: 340.00176217
• SMILES: [Cl](=O)(=O)(=O)[O-].[n+]12ccccc1nc(cc2)c1ccc(cc1)Cl
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Clc1ccc(cc1)c1cc[n+]2c(n1)cccc2
• InChI: InChI=1S/C14H10ClN2.ClHO4/c15-12-6-4-11(5-7-12)13-8-10-17-9-2-1-3-14(17)16-13;2-1(3,4)5/h1-10H;(H,2,3,4,5)/q+1;/p-1
• InChIKey: IEDRINFQHLYWPO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178657
• PubChem SID: 162070806
• PubChem CID: 2780745

CALCULATED PROPERTIES

• Acid pKa: 19.0252
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9829322
• LogD (pH = 7.4): 0.9829322
• Log P: 0.9829322
• Molar Refractivity: 69.8484 cm^3
• Polarizability: 27.753244 Å^3
• Polar Surface Area: 16.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true