1-(6-aminopyridin-2-yl)ethan-1-one

• ChemBase ID: 814919
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=O)(C)c1nc(ccc1)N
• Canonical SMILES: Nc1cccc(n1)C(=O)C
• InChI: InChI=1S/C7H8N2O/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3,(H2,8,9)
• InChIKey: OWXJHHZBARYNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-aminopyridin-2-yl)ethanone
• Synonyms: 1-(6-aminopyridin-2-yl)ethanone

Database IDs

• CAS Number: 1060801-23-1

CALCULATED PROPERTIES

• Acid pKa: 15.058692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4249347
• LogD (pH = 7.4): 0.46407965
• Log P: 0.4646028
• Molar Refractivity: 38.9458 cm^3
• Polarizability: 14.31404 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%