bis(6-methyl-1,2-dihydropyridin-2-one); sulfuric acid

• ChemBase ID: 248591
• Molecular Formular: C12H16N2O6S
• Molecular Mass: 316.33024
• Monoisotopic Mass: 316.07290724
• SMILES: S(=O)(=O)(O)O.[nH]1c(=O)cccc1C.[nH]1c(=O)cccc1C
• Canonical SMILES: OS(=O)(=O)O.Cc1cccc(=O)[nH]1.Cc1cccc(=O)[nH]1
• InChI: InChI=1S/2C6H7NO.H2O4S/c2*1-5-3-2-4-6(8)7-5;1-5(2,3)4/h2*2-4H,1H3,(H,7,8);(H2,1,2,3,4)
• InChIKey: XNEIWYITXOCSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(6-methyl-1,2-dihydropyridin-2-one); sulfuric acid
• IUPAC Traditional name: bis(6-methyl-1H-pyridin-2-one); sulfuric acid
• Synonyms: bis(6-methyl-1,2-dihydropyridin-2-one); sulfuric acid

Database IDs

• PubChem SID: 164304501
• PubChem CID: 71758534

CALCULATED PROPERTIES

• Acid pKa: 11.551679
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21893427
• LogD (pH = 7.4): 0.21890748
• Log P: 0.21893461
• Molar Refractivity: 33.8644 cm^3
• Polarizability: 11.777422 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%