5-amino-6-bromopyridine-2-carboxylic acid

• ChemBase ID: 246662
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: n1c(c(ccc1C(=O)O)N)Br
• Canonical SMILES: OC(=O)c1ccc(c(n1)Br)N
• InChI: InChI=1S/C6H5BrN2O2/c7-5-3(8)1-2-4(9-5)6(10)11/h1-2H,8H2,(H,10,11)
• InChIKey: IYCCTGRKKBYYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-bromopyridine-2-carboxylic acid
• IUPAC Traditional name: 5-amino-6-bromopyridine-2-carboxylic acid
• Synonyms: 5-amino-6-bromopyridine-2-carboxylic acid

Database IDs

• PubChem SID: 164302572
• PubChem CID: 23033496

CALCULATED PROPERTIES

• Acid pKa: 3.8827388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68189955
• LogD (pH = 7.4): -2.2800746
• Log P: 0.9443553
• Molar Refractivity: 43.9507 cm^3
• Polarizability: 16.060846 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%