1-benzyl-4-(methoxycarbonyl)pyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 95452
• Molecular Formular: C14H14BF4NO2
• Molecular Mass: 315.0710728
• Monoisotopic Mass: 315.10537197
• SMILES: [n+]1(ccc(cc1)C(=O)OC)Cc1ccccc1.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.COC(=O)c1cc[n+](cc1)Cc1ccccc1
• InChI: InChI=1S/C14H14NO2.BF4/c1-17-14(16)13-7-9-15(10-8-13)11-12-5-3-2-4-6-12;2-1(3,4)5/h2-10H,11H2,1H3;/q+1;-1
• InChIKey: RVZWOKNXNYEMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(methoxycarbonyl)pyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1-benzyl-4-(methoxycarbonyl)pyridin-1-ium tetrafluoroborate
• Synonyms: 1-benzyl-4-(methoxycarbonyl)pyridinium tetrafluoroborate

Database IDs

• MDL Number: MFCD00204343
• PubChem SID: 162082101
• PubChem CID: 2779808

CALCULATED PROPERTIES

• Acid pKa: 19.314867
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.459845
• LogD (pH = 7.4): -1.459845
• Log P: -1.459845
• Molar Refractivity: 66.6944 cm^3
• Polarizability: 25.441534 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true