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

• ChemBase ID: 803725
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: O(C(=O)Cc1nc(ccn1)CN)CC
• Canonical SMILES: CCOC(=O)Cc1nccc(n1)CN
• InChI: InChI=1S/C9H13N3O2/c1-2-14-9(13)5-8-11-4-3-7(6-10)12-8/h3-4H,2,5-6,10H2,1H3
• InChIKey: WETUAPOLZNQAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(aminomethyl)pyrimidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(aminomethyl)pyrimidin-2-yl]acetate
• Synonyms: ETHYL 2-[4-(AMINOMETHYL)PYRIMIDIN-2-YL]ACETATE

CALCULATED PROPERTIES

• Acid pKa: 19.407207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5985959
• LogD (pH = 7.4): -0.90382403
• Log P: 0.114083886
• Molar Refractivity: 51.1597 cm^3
• Polarizability: 20.055454 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%