2-amino-5-bromopyridine-3-carboxylic acid

• ChemBase ID: 40150
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(c(ncc(c1)Br)N)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)C(=O)O)N
• InChI: InChI=1S/C6H5BrN2O2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: IEPDTLRHISNBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-bromopyridine-3-carboxylic acid
• Synonyms: 2-Amino-5-bromonicotinic acid; 2-amino-5-bromopyridine-3-carboxylic acid; 2-Amino-5-bromopyridine-3-carboxylic acid; 2-Amino-5-bromonicotinic acid 95%

Database IDs

• CAS Number: 52833-94-0
• MDL Number: MFCD01860227
• PubChem SID: 162044913
• PubChem CID: 737445

CALCULATED PROPERTIES

• Acid pKa: 2.503638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27540872
• LogD (pH = 7.4): -1.3328468
• Log P: 0.7236216
• Molar Refractivity: 43.794 cm^3
• Polarizability: 16.006487 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-220°C; 253 - 255 °C
• Hydrophobicity(logP): 1.657

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%