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

• ChemBase ID: 278610
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: n1c(C(=O)NCCO)ccc(c1)Br
• Canonical SMILES: OCCNC(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C8H9BrN2O2/c9-6-1-2-7(11-5-6)8(13)10-3-4-12/h1-2,5,12H,3-4H2,(H,10,13)
• InChIKey: FFWMNAFOKQYOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17259298
• PubChem SID: 164334520
• PubChem CID: 53626263

CALCULATED PROPERTIES

• Acid pKa: 14.350449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29439038
• LogD (pH = 7.4): 0.29439065
• Log P: 0.29439068
• Molar Refractivity: 51.4193 cm^3
• Polarizability: 19.574537 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%