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

• ChemBase ID: 264882
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: n1(c(=O)cccc1)CCCCN
• Canonical SMILES: NCCCCn1ccccc1=O
• InChI: InChI=1S/C9H14N2O/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1,3,5,7H,2,4,6,8,10H2
• InChIKey: YKOYFXSPKGVQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09808652
• PubChem SID: 164320792
• PubChem CID: 20117870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0030818
• LogD (pH = 7.4): -2.582436
• Log P: 0.020876568
• Molar Refractivity: 50.4018 cm^3
• Polarizability: 18.829329 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.386

Product Information

• Purity: 95%