1-(2-aminopyridin-3-yl)ethan-1-one

• ChemBase ID: 43733
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1(c(nccc1)N)C(=O)C
• Canonical SMILES: CC(=O)c1cccnc1N
• InChI: InChI=1S/C7H8N2O/c1-5(10)6-3-2-4-9-7(6)8/h2-4H,1H3,(H2,8,9)
• InChIKey: BNVLGAQNNFJKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-aminopyridin-3-yl)ethanone
• Synonyms: 1-(2-Aminopyridin-3-yl)ethan-1-one; 3-Acetyl-2-aminopyridine; 1-(2-Amino-3-pyridinyl)-1-ethanone; 2-AMINO-3-ACETYLPYRIDINE

Database IDs

• CAS Number: 65326-33-2
• MDL Number: MFCD02258895
• PubChem SID: 162048496
• PubChem CID: 12711131

CALCULATED PROPERTIES

• Molar Refractivity: 39.3178 cm^3
• Polarizability: 14.309962 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.7459545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33810267
• LogD (pH = 7.4): 0.72045565
• Log P: 0.7287525

PROPERTIES

Physical Property

• Melting Point: 139 - 140 °C; 139-140°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%