ethyl 2-amino-6-formylpyrimidine-4-carboxylate

• ChemBase ID: 803695
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: c1c(nc(nc1C=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C=O)nc(n1)N
• InChI: InChI=1S/C8H9N3O3/c1-2-14-7(13)6-3-5(4-12)10-8(9)11-6/h3-4H,2H2,1H3,(H2,9,10,11)
• InChIKey: UAJNMAOTWQYPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-formylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-6-formylpyrimidine-4-carboxylate
• Synonyms: ETHYL 2-AMINO-6-FORMYLPYRIMIDINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 15.380763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83276755
• LogD (pH = 7.4): 0.8327761
• Log P: 0.83277625
• Molar Refractivity: 49.9694 cm^3
• Polarizability: 17.974754 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%