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

• ChemBase ID: 247585
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(C(=O)CC)c(N)ccnc1
• Canonical SMILES: CCC(=O)c1cnccc1N
• InChI: InChI=1S/C8H10N2O/c1-2-8(11)6-5-10-4-3-7(6)9/h3-5H,2H2,1H3,(H2,9,10)
• InChIKey: LLEDKGNRAVIHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-(4-aminopyridin-3-yl)propan-1-one
• Synonyms: 1-(4-aminopyridin-3-yl)propan-1-one

Database IDs

• MDL Number: MFCD19649485
• PubChem SID: 164303495
• PubChem CID: 64087797

CALCULATED PROPERTIES

• Acid pKa: 16.295137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13238484
• LogD (pH = 7.4): 0.3860141
• Log P: 0.8348308
• Molar Refractivity: 43.6312 cm^3
• Polarizability: 16.144032 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.413

Product Information

• Purity: 95%