1-amino-1,2-dihydropyridin-2-one

• ChemBase ID: 247470
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1(c(=O)cccc1)N
• Canonical SMILES: O=c1ccccn1N
• InChI: InChI=1S/C5H6N2O/c6-7-4-2-1-3-5(7)8/h1-4H,6H2
• InChIKey: JADBQNNRRQRIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-aminopyridin-2-one
• Synonyms: 1-amino-1,2-dihydropyridin-2-one

Database IDs

• PubChem SID: 164303380
• PubChem CID: 4416192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28202552
• LogD (pH = 7.4): -0.27964425
• Log P: -0.2796138
• Molar Refractivity: 32.5294 cm^3
• Polarizability: 11.370042 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): -0.172

Product Information

• Purity: 95%