5-(aminomethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 795881
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: [nH]1c(=O)ccc(c1)CN
• Canonical SMILES: NCc1ccc(=O)[nH]c1
• InChI: InChI=1S/C6H8N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,3,7H2,(H,8,9)
• InChIKey: CSVYITCBZGOVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(aminomethyl)-1H-pyridin-2-one
• Synonyms: 5-(AMinoMethyl)pyridin-2(1H)-one; 5-Aminomethyl-1H-pyridin-2-one

Database IDs

• CAS Number: 131052-84-1

CALCULATED PROPERTIES

• Acid pKa: 11.281567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0696893
• LogD (pH = 7.4): -2.8778307
• Log P: -1.1274297
• Molar Refractivity: 35.7595 cm^3
• Polarizability: 13.305666 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%