ethyl 2-[5-(chloromethyl)pyrimidin-2-yl]acetate

• ChemBase ID: 803744
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: O(C(=O)Cc1ncc(cn1)CCl)CC
• Canonical SMILES: CCOC(=O)Cc1ncc(cn1)CCl
• InChI: InChI=1S/C9H11ClN2O2/c1-2-14-9(13)3-8-11-5-7(4-10)6-12-8/h5-6H,2-4H2,1H3
• InChIKey: ZODRHMKHVJKISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-(chloromethyl)pyrimidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(chloromethyl)pyrimidin-2-yl]acetate
• Synonyms: ETHYL [5-(CHLOROMETHYL)PYRIMIDIN-2-YL]ACETATE

CALCULATED PROPERTIES

• Acid pKa: 19.428034
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4416432
• LogD (pH = 7.4): 1.441647
• Log P: 1.441647
• Molar Refractivity: 53.0754 cm^3
• Polarizability: 20.405693 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%