3-[4-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid

• ChemBase ID: 121184
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: c1(c(=O)[nH]c(nc1C)SC)CCC(=O)O
• Canonical SMILES: CSc1nc(C)c(c(=O)[nH]1)CCC(=O)O
• InChI: InChI=1S/C9H12N2O3S/c1-5-6(3-4-7(12)13)8(14)11-9(10-5)15-2/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: YIGOSKUSWLSRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[4-methyl-2-(methylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]propanoic acid
• Synonyms: 3-(4-methyl-2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl)propanoic acid; 3-[4-methyl-2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid

Database IDs

• MDL Number: MFCD08444461
• PubChem SID: 162215537
• PubChem CID: 16227356

CALCULATED PROPERTIES

• Acid pKa: 4.1803956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30591258
• LogD (pH = 7.4): -2.0154526
• Log P: 1.0313555
• Molar Refractivity: 58.3126 cm^3
• Polarizability: 21.95683 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.03

Product Information

• Purity: 95%