ethyl 2-[(5-formylpyrimidin-2-yl)amino]acetate

• ChemBase ID: 307793
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: c1(ncc(cn1)C=O)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)C=O
• InChI: InChI=1S/C9H11N3O3/c1-2-15-8(14)5-12-9-10-3-7(6-13)4-11-9/h3-4,6H,2,5H2,1H3,(H,10,11,12)
• InChIKey: DENBZDWRGVUDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-formylpyrimidin-2-yl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(5-formylpyrimidin-2-yl)amino]acetate
• Synonyms: ethyl N-(5-formylpyrimidin-2-yl)glycinate

Database IDs

• CAS Number: 915920-21-7
• MDL Number: MFCD08752995

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10551289
• LogD (pH = 7.4): -0.10551274
• Log P: -0.10551273
• Molar Refractivity: 55.0484 cm^3
• Polarizability: 19.799694 Å^3
• Polar Surface Area: 81.18 Å^2