2-phenyl-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate

• ChemBase ID: 83686
• Molecular Formular: C14H11ClN2O4
• Molecular Mass: 306.70114
• Monoisotopic Mass: 306.04073452
• SMILES: [Cl](=O)(=O)(=O)[O-].[n+]12ccccc1nc(cc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cc[n+]2c(n1)cccc2.[O-][Cl](=O)(=O)=O
• InChI: InChI=1S/C14H11N2.ClHO4/c1-2-6-12(7-3-1)13-9-11-16-10-5-4-8-14(16)15-13;2-1(3,4)5/h1-11H;(H,2,3,4,5)/q+1;/p-1
• InChIKey: WCIFDZCQADKRCE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178653
• PubChem SID: 162070803
• PubChem CID: 2780736

CALCULATED PROPERTIES

• Acid pKa: 19.025454
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.37888753
• LogD (pH = 7.4): 0.37888753
• Log P: 0.37888753
• Molar Refractivity: 65.0436 cm^3
• Polarizability: 25.97782 Å^3
• Polar Surface Area: 16.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true