ethyl 2-[2-(methylsulfanyl)pyrimidin-4-yl]acetate

• ChemBase ID: 799545
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: O(C(=O)Cc1ccnc(n1)SC)CC
• Canonical SMILES: CCOC(=O)Cc1ccnc(n1)SC
• InChI: InChI=1S/C9H12N2O2S/c1-3-13-8(12)6-7-4-5-10-9(11-7)14-2/h4-5H,3,6H2,1-2H3
• InChIKey: OZSRTYTZKWINDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(methylsulfanyl)pyrimidin-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(methylsulfanyl)pyrimidin-4-yl]acetate
• Synonyms: ethyl 2-(2-(methylthio)pyrimidin-4-yl)acetate

Database IDs

• CAS Number: 582309-12-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.882993
• LogD (pH = 7.4): 1.8830386
• Log P: 1.8830392
• Molar Refractivity: 55.8805 cm^3
• Polarizability: 21.608904 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%