ethyl 2-(aminomethyl)-6-hydroxypyrimidine-4-carboxylate

• ChemBase ID: 803817
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1c(nc(nc1O)CN)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(O)nc(n1)CN
• InChI: InChI=1S/C8H11N3O3/c1-2-14-8(13)5-3-7(12)11-6(4-9)10-5/h3H,2,4,9H2,1H3,(H,10,11,12)
• InChIKey: PEZHULBNEIEUSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(aminomethyl)-6-hydroxypyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-(aminomethyl)-6-hydroxypyrimidine-4-carboxylate
• Synonyms: ETHYL 2-(AMINOMETHYL)-6-HYDROXYPYRIMIDINE-4-CARBOXYLATE

Database IDs

• CAS Number: 944898-23-1

CALCULATED PROPERTIES

• Acid pKa: 11.4341755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4528753
• LogD (pH = 7.4): 0.107123666
• Log P: 0.3845206
• Molar Refractivity: 49.4027 cm^3
• Polarizability: 18.866465 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%