ethyl 5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate

• ChemBase ID: 253313
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: c1(nc(ncc1Cl)SC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(SC)ncc1Cl
• InChI: InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)6-5(9)4-10-8(11-6)14-2/h4H,3H2,1-2H3
• InChIKey: GEBQIOZQHUMABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate
• Synonyms: ethyl 5-chloro-2-(methylthio)pyrimidine-4-carboxylate

Database IDs

• CAS Number: 74840-35-0
• MDL Number: MFCD09040442
• PubChem SID: 164309223
• PubChem CID: 12595182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5069177
• LogD (pH = 7.4): 2.5069184
• Log P: 2.5069184
• Molar Refractivity: 56.6339 cm^3
• Polarizability: 21.740746 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 191°C
• Hydrophobicity(logP): 1.345

Product Information

• Purity: 95%