3-(pyridin-3-yl)prop-2-enamide

• ChemBase ID: 268266
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C(=O)(/C=C/c1cnccc1)N
• Canonical SMILES: NC(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C8H8N2O/c9-8(11)4-3-7-2-1-5-10-6-7/h1-6H,(H2,9,11)
• InChIKey: SAUZERSNFCTTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)prop-2-enamide
• IUPAC Traditional name: 3-(pyridin-3-yl)prop-2-enamide
• Synonyms: 3-(pyridin-3-yl)prop-2-enamide

Database IDs

• MDL Number: MFCD09910657
• PubChem SID: 164324176
• PubChem CID: 5916876

CALCULATED PROPERTIES

• Acid pKa: 15.800594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.03532198
• LogD (pH = 7.4): 0.11040131
• Log P: 0.11147122
• Molar Refractivity: 42.7252 cm^3
• Polarizability: 15.990945 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.082

Product Information

• Purity: 95%