ethyl 2-(5-aminopyrimidin-2-yl)acetate

• ChemBase ID: 803807
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: O(C(=O)Cc1ncc(cn1)N)CC
• Canonical SMILES: CCOC(=O)Cc1ncc(cn1)N
• InChI: InChI=1S/C8H11N3O2/c1-2-13-8(12)3-7-10-4-6(9)5-11-7/h4-5H,2-3,9H2,1H3
• InChIKey: OHSHRIGPWMWHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-aminopyrimidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-aminopyrimidin-2-yl)acetate
• Synonyms: ETHYL (5-AMINOPYRIMIDIN-2-YL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 19.927176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.042117823
• LogD (pH = 7.4): 0.042136014
• Log P: 0.04213625
• Molar Refractivity: 47.9089 cm^3
• Polarizability: 17.858707 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%