3-amino-1-(2-methanesulfonylethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 244422
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: S(=O)(=O)(CCn1c(=O)c(ccc1)N)C
• Canonical SMILES: Nc1cccn(c1=O)CCS(=O)(=O)C
• InChI: InChI=1S/C8H12N2O3S/c1-14(12,13)6-5-10-4-2-3-7(9)8(10)11/h2-4H,5-6,9H2,1H3
• InChIKey: MHRSQJFTVWJXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methanesulfonylethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-1-(2-methanesulfonylethyl)pyridin-2-one
• Synonyms: 3-amino-1-(2-methanesulfonylethyl)-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD16679755
• PubChem SID: 164300332
• PubChem CID: 62101794

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9637774
• LogD (pH = 7.4): -1.9637748
• Log P: -1.9637748
• Molar Refractivity: 54.6343 cm^3
• Polarizability: 20.85217 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.735

Product Information

• Purity: 95%