1-(4-aminobutyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 269188
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: n1(c(=O)cccc1C)CCCCN
• Canonical SMILES: NCCCCn1c(C)cccc1=O
• InChI: InChI=1S/C10H16N2O/c1-9-5-4-6-10(13)12(9)8-3-2-7-11/h4-6H,2-3,7-8,11H2,1H3
• InChIKey: QEXOGGCLRXOBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(4-aminobutyl)-6-methylpyridin-2-one
• Synonyms: 1-(4-aminobutyl)-6-methyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD11911469
• PubChem SID: 164325098
• PubChem CID: 50987731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8010092
• LogD (pH = 7.4): -2.3803632
• Log P: 0.22294928
• Molar Refractivity: 56.2209 cm^3
• Polarizability: 20.67245 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.113

Product Information

• Purity: 95%