2-({[5-(ethoxycarbonyl)-6-methyl-2-oxo-1,2,3,6-tetrahydropyrimidin-4-yl]methyl}sulfanyl)acetic acid

• ChemBase ID: 249897
• Molecular Formular: C11H16N2O5S
• Molecular Mass: 288.32014
• Monoisotopic Mass: 288.07799262
• SMILES: C1(=C(NC(=O)NC1C)CSCC(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CSCC(=O)O)NC(=O)NC1C
• InChI: InChI=1S/C11H16N2O5S/c1-3-18-10(16)9-6(2)12-11(17)13-7(9)4-19-5-8(14)15/h6H,3-5H2,1-2H3,(H,14,15)(H2,12,13,17)
• InChIKey: XTOJQZXQQAHAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(ethoxycarbonyl)-6-methyl-2-oxo-1,2,3,6-tetrahydropyrimidin-4-yl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[5-(ethoxycarbonyl)-6-methyl-2-oxo-3,6-dihydro-1H-pyrimidin-4-yl]methyl}sulfanyl)acetic acid
• Synonyms: ({[5-(ethoxycarbonyl)-6-methyl-2-oxo-1,2,3,6-tetrahydropyrimidin-4-yl]methyl}thio)acetic acid

Database IDs

• MDL Number: MFCD07366332
• PubChem SID: 164305807
• PubChem CID: 4962782

CALCULATED PROPERTIES

• Acid pKa: 3.8559077
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.173372
• LogD (pH = 7.4): -3.7609675
• Log P: -0.5251522
• Molar Refractivity: 70.1794 cm^3
• Polarizability: 26.881676 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.089

Product Information

• Purity: 95%