6-oxo-N-(prop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 270044
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c[nH]c(=O)cc1)C(=O)NCC#C
• Canonical SMILES: C#CCNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C9H8N2O2/c1-2-5-10-9(13)7-3-4-8(12)11-6-7/h1,3-4,6H,5H2,(H,10,13)(H,11,12)
• InChIKey: QAYNCAVBQFKTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-(prop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-(prop-2-yn-1-yl)-1H-pyridine-3-carboxamide
• Synonyms: 6-oxo-N-(prop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxamide

Database IDs

• MDL Number: MFCD11174677
• PubChem SID: 164325954
• PubChem CID: 28829635

CALCULATED PROPERTIES

• Acid pKa: 10.58734
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9032782
• LogD (pH = 7.4): -0.90351766
• Log P: -0.90326774
• Molar Refractivity: 48.3436 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.669

Product Information

• Purity: 95%