ethyl 4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

• ChemBase ID: 294770
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: CCOC(=O)c1c[nH]c2c1[nH]cnc2=O
• Canonical SMILES: CCOC(=O)c1c[nH]c2c1[nH]cnc2=O
• InChI: InChI=1S/C9H9N3O3/c1-2-15-9(14)5-3-10-7-6(5)11-4-12-8(7)13/h3-4,10H,2H2,1H3,(H,11,12,13)
• InChIKey: KRIZSNALCKTVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
• Synonyms: Ethyl 4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

Database IDs

• CAS Number: 853058-41-0
• MDL Number: MFCD10566078
• PubChem SID: 180680301
• PubChem CID: 54579900

CALCULATED PROPERTIES

• Acid pKa: 8.365689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6019591
• LogD (pH = 7.4): 0.55998117
• Log P: 0.60252273
• Molar Refractivity: 53.8762 cm^3
• Polarizability: 19.280561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%