4-amino-5-bromopyridine-3-carboxylic acid

• ChemBase ID: 294440
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: O=C(O)c1cncc(Br)c1N
• Canonical SMILES: OC(=O)c1cncc(c1N)Br
• InChI: InChI=1S/C6H5BrN2O2/c7-4-2-9-1-3(5(4)8)6(10)11/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: HMWXBQBQGAZHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-bromopyridine-3-carboxylic acid
• IUPAC Traditional name: 4-amino-5-bromopyridine-3-carboxylic acid
• Synonyms: 4-Amino-5-bromonicotinic acid

Database IDs

• CAS Number: 52834-08-9
• MDL Number: MFCD09839294
• PubChem SID: 180679971
• PubChem CID: 21530494

CALCULATED PROPERTIES

• Acid pKa: 2.7013083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20963424
• LogD (pH = 7.4): -0.49312067
• Log P: -0.20513472
• Molar Refractivity: 43.4805 cm^3
• Polarizability: 16.007124 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%