ethyl 4-amino-2-hydroxypyrimidine-5-carboxylate

• ChemBase ID: 796496
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(c(nc(nc1)O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1N)O
• InChI: InChI=1S/C7H9N3O3/c1-2-13-6(11)4-3-9-7(12)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,12)
• InChIKey: GGHDCMZITFQXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-hydroxypyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-hydroxypyrimidine-5-carboxylate
• Synonyms: Ethyl 4-aMino-2-hydroxypyriMidine-5-carboxylate

Database IDs

• CAS Number: 20187-46-6

CALCULATED PROPERTIES

• Acid pKa: 12.562689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2007482
• LogD (pH = 7.4): 1.2007694
• Log P: 1.2007726
• Molar Refractivity: 46.437 cm^3
• Polarizability: 16.688046 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%