N-(2-hydroxyethyl)pyridine-4-carboxamide

• ChemBase ID: 138606
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1cnccc1C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccncc1
• InChI: InChI=1S/C8H10N2O2/c11-6-5-10-8(12)7-1-3-9-4-2-7/h1-4,11H,5-6H2,(H,10,12)
• InChIKey: QVPWDPDVDVVXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)pyridine-4-carboxamide
• Synonyms: N-(2-Hydroxyethyl)isonicotinamide; N-(2-hydroxyethyl)pyridine-4-carboxamide

Database IDs

• CAS Number: 6265-74-3
• EC Number: 228-432-7
• MDL Number: MFCD00075311
• PubChem SID: 162232859
• PubChem CID: 73327

CALCULATED PROPERTIES

• Acid pKa: 14.127498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86335015
• LogD (pH = 7.4): -0.860252
• Log P: -0.86021227
• Molar Refractivity: 44.1685 cm^3
• Polarizability: 16.598368 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C; 136-138 °C(lit.)
• Boiling Point: 220 °C(lit.)
• Hydrophobicity(logP): -0.453

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C8H10N2O2