4-amino-6-bromopyridine-2-carboxylic acid

• ChemBase ID: 814857
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: OC(=O)c1cc(cc(n1)Br)N
• Canonical SMILES: Nc1cc(Br)nc(c1)C(=O)O
• InChI: InChI=1S/C6H5BrN2O2/c7-5-2-3(8)1-4(9-5)6(10)11/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: CPVPGLJHBILYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-bromopyridine-2-carboxylic acid
• IUPAC Traditional name: 4-amino-6-bromopyridine-2-carboxylic acid
• Synonyms: 4-amino-6-bromopicolinic acid

Database IDs

• CAS Number: 1060811-27-9

CALCULATED PROPERTIES

• Acid pKa: 1.636208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6472388
• LogD (pH = 7.4): -1.9545902
• Log P: -0.48826137
• Molar Refractivity: 43.9507 cm^3
• Polarizability: 16.053316 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%