ethyl 4-hydroxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 64627
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c12c([nH]c(c1)C(=O)OCC)ncnc2O
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ncnc2O
• InChI: InChI=1S/C9H9N3O3/c1-2-15-9(14)6-3-5-7(12-6)10-4-11-8(5)13/h3-4H,2H2,1H3,(H2,10,11,12,13)
• InChIKey: RSJUPDUDZRGVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Ethyl 4-hydroxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 187724-99-8
• MDL Number: MFCD10699251
• PubChem SID: 162030366
• PubChem CID: 21262603

CALCULATED PROPERTIES

• Acid pKa: 8.0575905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0855081
• LogD (pH = 7.4): 1.0120642
• Log P: 1.0871377
• Molar Refractivity: 52.7072 cm^3
• Polarizability: 20.029528 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%