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

• ChemBase ID: 289132
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: O=c1ccc(N)c[nH]1
• Canonical SMILES: Nc1ccc(=O)[nH]c1
• InChI: InChI=1S/C5H6N2O/c6-4-1-2-5(8)7-3-4/h1-3H,6H2,(H,7,8)
• InChIKey: GDOIKKMNCIMDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-amino-1H-pyridin-2-one
• Synonyms: 5-Aminopyridin-2(1H)-one

Database IDs

• CAS Number: 33630-94-3
• MDL Number: MFCD03427652
• PubChem SID: 180674663
• PubChem CID: 818256

CALCULATED PROPERTIES

• Acid pKa: 11.139006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0193335
• LogD (pH = 7.4): -1.0194027
• Log P: -1.0193325
• Molar Refractivity: 31.5951 cm^3
• Polarizability: 11.088442 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%