1-(3-aminopyridin-4-yl)ethan-1-one

• ChemBase ID: 90205
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1cc(c(cc1)C(=O)C)N
• Canonical SMILES: CC(=O)c1ccncc1N
• InChI: InChI=1S/C7H8N2O/c1-5(10)6-2-3-9-4-7(6)8/h2-4H,8H2,1H3
• InChIKey: TUYHWJJUSYJFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-aminopyridin-4-yl)ethanone
• Synonyms: (3-Aminopyridin-4-yl)ethan-1-one; 4-Acetyl-3-aminopyridine; 1-(3-AMINO-PYRIDIN-4-YL)-ETHANONE

Database IDs

• CAS Number: 13210-52-1
• PubChem SID: 162077043
• PubChem CID: 10011946

CALCULATED PROPERTIES

• Acid pKa: 15.952973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13097395
• LogD (pH = 7.4): 0.13425295
• Log P: 0.13429496
• Molar Refractivity: 39.0043 cm^3
• Polarizability: 14.310623 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%