1-(5-aminopyridin-3-yl)ethan-1-one

• ChemBase ID: 810454
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1cc(cc(c1)N)C(=O)C
• Canonical SMILES: CC(=O)c1cc(N)cnc1
• InChI: InChI=1S/C7H8N2O/c1-5(10)6-2-7(8)4-9-3-6/h2-4H,8H2,1H3
• InChIKey: DTIKVRODICRMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-aminopyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-aminopyridin-3-yl)ethanone
• Synonyms: 5-AMINO-3-ACETYLPYRIDINE

Database IDs

• CAS Number: 887588-65-0

CALCULATED PROPERTIES

• Log P: -0.51570505
• Molar Refractivity: 39.0043 cm^3
• Polarizability: 14.309713 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.6060705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54042405
• LogD (pH = 7.4): -0.5160273

PROPERTIES

Product Information

• Purity: 98%