1-(3-aminopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 309416
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: n1(c(=O)cccc1C)CCCN
• Canonical SMILES: NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C9H14N2O/c1-8-4-2-5-9(12)11(8)7-3-6-10/h2,4-5H,3,6-7,10H2,1H3
• InChIKey: VGTKGKJJNYKMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(3-aminopropyl)-6-methylpyridin-2-one
• Synonyms: 1-(3-aminopropyl)-6-methyl-2(1H)-pyridinone

Database IDs

• CAS Number: 1176063-22-1
• MDL Number: MFCD11911460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3029091
• LogD (pH = 7.4): -2.578275
• Log P: -0.2944134
• Molar Refractivity: 51.5763 cm^3
• Polarizability: 18.829329 Å^3
• Polar Surface Area: 46.33 Å^2