2-amino-5-bromopyridine-4-carboxylic acid

• ChemBase ID: 38361
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(cc(c(cn1)Br)C(=O)O)N
• Canonical SMILES: Nc1ncc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C6H5BrN2O2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: JJJKKHUIIDAXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-amino-5-bromopyridine-4-carboxylic acid
• Synonyms: 2-Amino-5-bromopyridine-4-carboxylic acid; 2-AMINO-5-BROMOISONICOTINIC ACID

Database IDs

• CAS Number: 1000339-23-0
• MDL Number: MFCD09878357
• PubChem SID: 161001668
• PubChem CID: 45073556

CALCULATED PROPERTIES

• Acid pKa: 4.2806644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3288225
• LogD (pH = 7.4): -2.0535862
• Log P: 0.79312223
• Molar Refractivity: 43.794 cm^3
• Polarizability: 16.008255 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264-267°C; 276 - 278°C
• Hydrophobicity(logP): 0.777

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%