2-(aminomethyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 308649
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(c(=O)c(c[nH]c1CN)C)C
• Canonical SMILES: Cc1c(CN)[nH]cc(c1=O)C
• InChI: InChI=1S/C8H12N2O/c1-5-4-10-7(3-9)6(2)8(5)11/h4H,3,9H2,1-2H3,(H,10,11)
• InChIKey: FRFBKMMQVOHTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-(aminomethyl)-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-(aminomethyl)-3,5-dimethyl-4(1H)-pyridinone

Database IDs

• CAS Number: 1114596-81-4
• MDL Number: MFCD12197621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7178867
• LogD (pH = 7.4): -1.2560568
• Log P: 0.11313358
• Molar Refractivity: 45.3509 cm^3
• Polarizability: 16.98697 Å^3
• Polar Surface Area: 55.12 Å^2