sodium 3-bromopyridine-2-carboxylate

• ChemBase ID: 91265
• Molecular Formular: C6H3BrNNaO2
• Molecular Mass: 223.98729
• Monoisotopic Mass: 222.92448462
• SMILES: n1c(c(ccc1)Br)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1ncccc1Br.[Na+]
• InChI: InChI=1S/C6H4BrNO2.Na/c7-4-2-1-3-8-5(4)6(9)10;/h1-3H,(H,9,10);/q;+1/p-1
• InChIKey: ITHXTFWQHRHDNV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-bromopyridine-2-carboxylate
• IUPAC Traditional name: sodium 3-bromopyridine-2-carboxylate
• Synonyms: Sodium 3-bromopicolinate; Sodium 3-bromopyridine-2-carboxylate; 3-Bromopicolinic Acid Sodium Salt

Database IDs

• CAS Number: 1189933-55-8
• MDL Number: MFCD02683289
• PubChem SID: 162077969
• PubChem CID: 4180852

CALCULATED PROPERTIES

• Acid pKa: 0.49162576
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.55914617
• LogD (pH = 7.4): -1.8409936
• Log P: 0.7378234
• Molar Refractivity: 49.2452 cm^3
• Polarizability: 14.728892 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 292-293°C; 292-293°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant/Light Sensitive/Store under Argon/Store at -20oC

REFERENCES

• See mercaptopicolinic acid file