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

• ChemBase ID: 69135
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(c1cccnc1)NCCO
• Canonical SMILES: OCCNC(=O)c1cccnc1
• InChI: InChI=1S/C8H10N2O2/c11-5-4-10-8(12)7-2-1-3-9-6-7/h1-3,6,11H,4-5H2,(H,10,12)
• InChIKey: SJZLOWYUGKIWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-hydroxyethylnicotinamide; N-(2-hydroxyethyl)pyridine-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)pyridine-3-carboxamide; N-(2-Hydroxyethyl)nitotinamide

Database IDs

• CAS Number: 6265-73-2
• MDL Number: MFCD00547113
• PubChem SID: 162034864
• PubChem CID: 72663

CALCULATED PROPERTIES

• Acid pKa: 13.8085785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8653094
• LogD (pH = 7.4): -0.86027706
• Log P: -0.86021227
• Molar Refractivity: 44.1685 cm^3
• Polarizability: 16.599007 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): -0.453

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%