methyl 2-methanesulfonyl-4-methylpyrimidine-5-carboxylate

• ChemBase ID: 51258
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: c1(S(=O)(=O)C)nc(c(C(=O)OC)cn1)C
• Canonical SMILES: COC(=O)c1cnc(nc1C)S(=O)(=O)C
• InChI: InChI=1S/C8H10N2O4S/c1-5-6(7(11)14-2)4-9-8(10-5)15(3,12)13/h4H,1-3H3
• InChIKey: DAARAGLJRWMQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methanesulfonyl-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-methanesulfonyl-4-methylpyrimidine-5-carboxylate
• Synonyms: Methyl 4-methyl-2-(methylsulfonyl)-5-pyrimidinecarboxylate

Database IDs

• MDL Number: MFCD16140304
• PubChem SID: 162056021
• PubChem CID: 50853228

CALCULATED PROPERTIES

• Acid pKa: 19.036816
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.29632285
• LogD (pH = 7.4): -0.29632285
• Log P: -0.29632285
• Molar Refractivity: 53.2887 cm^3
• Polarizability: 20.89239 Å^3
• Polar Surface Area: 86.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100 °C; 99-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%