1-(5-aminopyridin-2-yl)ethan-1-one

• ChemBase ID: 802241
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=O)(C)c1ncc(cc1)N
• Canonical SMILES: Nc1ccc(nc1)C(=O)C
• InChI: InChI=1S/C7H8N2O/c1-5(10)7-3-2-6(8)4-9-7/h2-4H,8H2,1H3
• InChIKey: YUSDJXUPLQYFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-aminopyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-aminopyridin-2-yl)ethanone
• Synonyms: 1-(5-AMINOPYRIDIN-2-YL)ETHANONE

Database IDs

• CAS Number: 51460-32-3

CALCULATED PROPERTIES

• Acid pKa: 15.529377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13129891
• LogD (pH = 7.4): -0.12987293
• Log P: -0.12985472
• Molar Refractivity: 38.6323 cm^3
• Polarizability: 14.313672 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%