3-[4,6-dimethyl-2-(methylsulfanyl)pyrimidin-5-yl]propanoic acid

• ChemBase ID: 249772
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c1(nc(c(c(n1)C)CCC(=O)O)C)SC
• Canonical SMILES: CSc1nc(C)c(c(n1)C)CCC(=O)O
• InChI: InChI=1S/C10H14N2O2S/c1-6-8(4-5-9(13)14)7(2)12-10(11-6)15-3/h4-5H2,1-3H3,(H,13,14)
• InChIKey: KVVJWSSSKDKJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4,6-dimethyl-2-(methylsulfanyl)pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[4,6-dimethyl-2-(methylsulfanyl)pyrimidin-5-yl]propanoic acid
• Synonyms: 3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propanoic acid

Database IDs

• MDL Number: MFCD07325227
• PubChem SID: 164305682
• PubChem CID: 4962669

CALCULATED PROPERTIES

• Acid pKa: 3.070434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.01778356
• LogD (pH = 7.4): -1.5633999
• Log P: 1.0689692
• Molar Refractivity: 60.5188 cm^3
• Polarizability: 23.046455 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%