N-[4-(1-hydroxyethyl)phenyl]pyridine-4-carboxamide

• ChemBase ID: 268384
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(Nc1ccc(cc1)C(O)C)c1ccncc1
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)c1ccncc1)O
• InChI: InChI=1S/C14H14N2O2/c1-10(17)11-2-4-13(5-3-11)16-14(18)12-6-8-15-9-7-12/h2-10,17H,1H3,(H,16,18)
• InChIKey: NAENVABPRSOQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-hydroxyethyl)phenyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[4-(1-hydroxyethyl)phenyl]pyridine-4-carboxamide
• Synonyms: N-[4-(1-hydroxyethyl)phenyl]pyridine-4-carboxamide

Database IDs

• MDL Number: MFCD12073782
• PubChem SID: 164324294
• PubChem CID: 13189675

CALCULATED PROPERTIES

• Acid pKa: 11.712707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4964459
• LogD (pH = 7.4): 1.4966604
• Log P: 1.4966835
• Molar Refractivity: 70.6693 cm^3
• Polarizability: 26.333105 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.168

Product Information

• Purity: 95%