1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-1,2-dihydropyridin-2-one; 2-aminoethan-1-ol

• ChemBase ID: 129006
• Molecular Formular: C16H30N2O3
• Molecular Mass: 298.421
• Monoisotopic Mass: 298.22564283
• SMILES: Cc1cc(=O)n(c(c1)CC(C)CC(C)(C)C)O.C(CO)N
• Canonical SMILES: CC(CC(C)(C)C)Cc1cc(C)cc(=O)n1O.NCCO
• InChI: InChI=1S/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2
• InChIKey: BTSZTGGZJQFALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-1,2-dihydropyridin-2-one; 2-aminoethan-1-ol
• IUPAC Traditional name: ethanolamine; piroctone
• Synonyms: Piroctone olamine

Database IDs

• CAS Number: 68890-66-4
• PubChem SID: 162223308
• PubChem CID: 50258
• MeSH Name: Piroctone+olamine
• Wikipedia Title: Piroctone_olamine

CALCULATED PROPERTIES

• Acid pKa: 6.871311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1714172
• LogD (pH = 7.4): 2.5542533
• Log P: 3.1894279
• Molar Refractivity: 71.8103 cm^3
• Polarizability: 27.130266 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true