methyl 5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylate

• ChemBase ID: 43091
• Molecular Formular: C7H7BrN2O2S
• Molecular Mass: 263.11168
• Monoisotopic Mass: 261.94116047
• SMILES: c1(nc(ncc1Br)SC)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(SC)ncc1Br
• InChI: InChI=1S/C7H7BrN2O2S/c1-12-6(11)5-4(8)3-9-7(10-5)13-2/h3H,1-2H3
• InChIKey: MYZJIEWTRJTWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylate
• Synonyms: Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate; METHYL 5-BROMO-2-(METHYLSULFANYL)-4-PYRIMIDINECARBOXYLATE

Database IDs

• CAS Number: 50593-91-4
• MDL Number: MFCD05664428
• PubChem SID: 162047854
• PubChem CID: 2794729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3148177
• LogD (pH = 7.4): 2.3148186
• Log P: 2.3148186
• Molar Refractivity: 54.7033 cm^3
• Polarizability: 20.915855 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%