4-chloro-2-(trifluoromethyl)-7H,8H,9H,10H-5,11a$l^{5}-[1$l^{5}]pyrido[1,2-a]quinazolin-11a-ylium perchlorate

• ChemBase ID: 95429
• Molecular Formular: C13H11Cl2F3N2O4
• Molecular Mass: 387.1386496
• Monoisotopic Mass: 386.00479686
• SMILES: [n+]12c(ncc3c1CCCC3)c(cc(c2)C(F)(F)F)Cl.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Clc1cc(c[n+]2c1ncc1c2CCCC1)C(F)(F)F
• InChI: InChI=1S/C13H11ClF3N2.ClHO4/c14-10-5-9(13(15,16)17)7-19-11-4-2-1-3-8(11)6-18-12(10)19;2-1(3,4)5/h5-7H,1-4H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: SZDJUCGUKDRIIV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)-7H,8H,9H,10H-5,11a$l^{5}-[1$l^{5}]pyrido[1,2-a]quinazolin-11a-ylium perchlorate
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)-7H,8H,9H,10H-5,11a$l^{5}-[1$l^{5}]pyrido[1,2-a]quinazolin-11a-ylium perchlorate ion
• Synonyms: 4-chloro-2-(trifluoromethyl)-7H,8H,9H,10H-pyrido[1,2-a]quinazolin-11-ium perchlorate

Database IDs

• MDL Number: MFCD00099323
• PubChem SID: 162082078
• PubChem CID: 2779754

CALCULATED PROPERTIES

• Acid pKa: 17.443235
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.68802595
• LogD (pH = 7.4): 0.68802595
• Log P: 0.68802595
• Molar Refractivity: 68.3658 cm^3
• Polarizability: 24.514637 Å^3
• Polar Surface Area: 16.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false