1-(6-aminopyridin-3-yl)ethan-1-one

• ChemBase ID: 244447
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(N)ccc(C(=O)C)c1
• Canonical SMILES: Nc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C7H8N2O/c1-5(10)6-2-3-7(8)9-4-6/h2-4H,1H3,(H2,8,9)
• InChIKey: ZVXNDGKDTCTEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-aminopyridin-3-yl)ethanone
• Synonyms: 1-(6-aminopyridin-3-yl)ethan-1-one; 1-(6-AMINOPYRIDIN-3-YL)ETHANONE

Database IDs

• CAS Number: 19828-20-7
• MDL Number: MFCD09038484
• PubChem SID: 164300357
• PubChem CID: 21113396

CALCULATED PROPERTIES

• Acid pKa: 16.105207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20142692
• LogD (pH = 7.4): 0.07367475
• Log P: 0.07875248
• Molar Refractivity: 39.3178 cm^3
• Polarizability: 14.308391 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.224

Product Information

• Purity: 95%; 98%