3-(4,6-dimethyl-2-sulfanylpyrimidin-5-yl)propanoic acid

• ChemBase ID: 249731
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(nc(c(c(n1)C)CCC(=O)O)C)S
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1C)S
• InChI: InChI=1S/C9H12N2O2S/c1-5-7(3-4-8(12)13)6(2)11-9(14)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: MCULFRXFRCFNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-sulfanylpyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(4,6-dimethyl-2-sulfanylpyrimidin-5-yl)propanoic acid
• Synonyms: 3-(2-mercapto-4,6-dimethylpyrimidin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD07324812
• PubChem SID: 164305641
• PubChem CID: 4962634

CALCULATED PROPERTIES

• Acid pKa: 3.7162766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64936954
• LogD (pH = 7.4): -2.1492922
• Log P: 1.0193281
• Molar Refractivity: 55.7697 cm^3
• Polarizability: 21.212427 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%