lithium(1+) ion 5-bromopyridine-2-carboxylate

• ChemBase ID: 806275
• Molecular Formular: C6H3BrLiNO2
• Molecular Mass: 207.93852
• Monoisotopic Mass: 206.95071989
• SMILES: n1c(ccc(c1)Br)C(=O)[O-].[Li+]
• Canonical SMILES: Brc1ccc(nc1)C(=O)[O-].[Li+]
• InChI: InChI=1S/C6H4BrNO2.Li/c7-4-1-2-5(6(9)10)8-3-4;/h1-3H,(H,9,10);/q;+1/p-1
• InChIKey: UAZNXOYRNKWYOF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 5-bromopyridine-2-carboxylate
• IUPAC Traditional name: lithium(1+) ion 5-bromopyridine-2-carboxylate
• Synonyms: LITHIUM 5-BROMO-PYRIDINE-2-CARBOXYLATE

Database IDs

• CAS Number: 909711-99-5

CALCULATED PROPERTIES

• Acid pKa: 0.7130274
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28821197
• LogD (pH = 7.4): -1.7580837
• Log P: 1.5677593
• Molar Refractivity: 49.2452 cm^3
• Polarizability: 14.728377 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%