methyl 2-[(4-hydroxypyrimidin-2-yl)sulfanyl]acetate

• ChemBase ID: 54231
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: c1c(nc(nc1)SCC(=O)OC)O
• Canonical SMILES: COC(=O)CSc1nccc(n1)O
• InChI: InChI=1S/C7H8N2O3S/c1-12-6(11)4-13-7-8-3-2-5(10)9-7/h2-3H,4H2,1H3,(H,8,9,10)
• InChIKey: DMMZJYXYECJOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-hydroxypyrimidin-2-yl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(4-hydroxypyrimidin-2-yl)sulfanyl]acetate
• Synonyms: Methyl (4-Hydroxypyrimidin-2-ylsulfanyl)acetate; Methyl [(4-hydroxypyrimidin-2-yl)thio]acetate

Database IDs

• MDL Number: MFCD00185401
• PubChem SID: 162058994
• PubChem CID: 588040

CALCULATED PROPERTIES

• Acid pKa: 12.747934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.960149
• LogD (pH = 7.4): 0.96017206
• Log P: 0.9601743
• Molar Refractivity: 48.7229 cm^3
• Polarizability: 18.61495 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%