2-[(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 115102
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: [nH]1c(=O)c(c(nc1SCC(=O)O)C)CC
• Canonical SMILES: Cc1nc(SCC(=O)O)[nH]c(=O)c1CC
• InChI: InChI=1S/C9H12N2O3S/c1-3-6-5(2)10-9(11-8(6)14)15-4-7(12)13/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: QWSHBMYGGACYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: [(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD16631644
• PubChem SID: 162101143
• PubChem CID: 4164256

CALCULATED PROPERTIES

• Acid pKa: 4.016663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41982424
• LogD (pH = 7.4): -2.0758648
• Log P: 1.073678
• Molar Refractivity: 58.2784 cm^3
• Polarizability: 21.959522 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.753

Product Information

• Purity: 95+%