methyl 2-methanesulfonylpyrimidine-5-carboxylate

• ChemBase ID: 53762
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S(=O)(=O)(c1ncc(C(=O)OC)cn1)C
• Canonical SMILES: COC(=O)c1cnc(nc1)S(=O)(=O)C
• InChI: InChI=1S/C7H8N2O4S/c1-13-6(10)5-3-8-7(9-4-5)14(2,11)12/h3-4H,1-2H3
• InChIKey: QXRHSAOUKBOTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methanesulfonylpyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-methanesulfonylpyrimidine-5-carboxylate
• Synonyms: Methyl 2-methanesulfonylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 38275-49-9
• MDL Number: MFCD18157684
• PubChem SID: 162058525
• PubChem CID: 53396491

CALCULATED PROPERTIES

• Acid pKa: 19.035606
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.427693
• LogD (pH = 7.4): -0.427693
• Log P: -0.427693
• Molar Refractivity: 48.6972 cm^3
• Polarizability: 19.149923 Å^3
• Polar Surface Area: 86.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%