5-bromo-N-(2-hydroxyethyl)pyridine-3-carboxamide

• ChemBase ID: 276654
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: c1(C(=O)NCCO)cc(Br)cnc1
• Canonical SMILES: OCCNC(=O)c1cncc(c1)Br
• InChI: InChI=1S/C8H9BrN2O2/c9-7-3-6(4-10-5-7)8(13)11-1-2-12/h3-5,12H,1-2H2,(H,11,13)
• InChIKey: WHYSCMPVVARFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(2-hydroxyethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 5-bromo-N-(2-hydroxyethyl)pyridine-3-carboxamide
• Synonyms: 5-bromo-N-(2-hydroxyethyl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD00461293
• PubChem SID: 164332564
• PubChem CID: 23766528

CALCULATED PROPERTIES

• Acid pKa: 13.498057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09156985
• LogD (pH = 7.4): -0.09146133
• Log P: -0.09145964
• Molar Refractivity: 51.7913 cm^3
• Polarizability: 19.570286 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%