2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 14290
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: c1(nc(cc(n1)O)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(C)cc(n1)O
• InChI: InChI=1S/C7H8N2O3S/c1-4-2-5(10)9-7(8-4)13-3-6(11)12/h2H,3H2,1H3,(H,11,12)(H,8,9,10)
• InChIKey: LVGJFVUANDOIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: [(4-Hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetic acid; [(4-Hydroxy-6-methylpyrimidin-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD00725639
• PubChem SID: 160977597
• PubChem CID: 736081

CALCULATED PROPERTIES

• Acid pKa: 3.0220923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5594654
• LogD (pH = 7.4): -2.5342329
• Log P: 0.7031429
• Molar Refractivity: 48.5453 cm^3
• Polarizability: 18.306797 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.387

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%