4-amino-1,2,5,6-tetrahydropyridin-2-one

• ChemBase ID: 796960
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: N1C(=O)C=C(CC1)N
• Canonical SMILES: NC1=CC(=O)NCC1
• InChI: InChI=1S/C5H8N2O/c6-4-1-2-7-5(8)3-4/h3H,1-2,6H2,(H,7,8)
• InChIKey: SBSXDCNMTTUCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,2,5,6-tetrahydropyridin-2-one
• IUPAC Traditional name: 4-amino-5,6-dihydro-1H-pyridin-2-one
• Synonyms: 4-AMino-5,6-dihydropyridin-2(1H)-one

Database IDs

• CAS Number: 1245643-32-6

CALCULATED PROPERTIES

• Acid pKa: 14.684463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6739467
• LogD (pH = 7.4): -1.6739465
• Log P: -1.6739464
• Molar Refractivity: 31.6124 cm^3
• Polarizability: 11.336106 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%