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

• ChemBase ID: 286096
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1(C(=O)C)c(N)ccnc1
• Canonical SMILES: CC(=O)c1cnccc1N
• InChI: InChI=1S/C7H8N2O/c1-5(10)6-4-9-3-2-7(6)8/h2-4H,1H3,(H2,8,9)
• InChIKey: UCZQHSHTLWCFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19649486
• PubChem SID: 180671627
• PubChem CID: 10773027

CALCULATED PROPERTIES

• Acid pKa: 15.707917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83334965
• LogD (pH = 7.4): -0.3199746
• Log P: 0.13429496
• Molar Refractivity: 39.0043 cm^3
• Polarizability: 14.30584 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.884

Product Information

• Purity: 95%