7-tert-butyl 4-ethyl 7H-pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate

• ChemBase ID: 65465
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: n1(c2c(cc1)c(C(=O)OCC)ncn2)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1ncnc2c1ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17N3O4/c1-5-20-12(18)10-9-6-7-17(11(9)16-8-15-10)13(19)21-14(2,3)4/h6-8H,5H2,1-4H3
• InChIKey: XWJWIGDIHMKNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl 4-ethyl 7H-pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate
• IUPAC Traditional name: 7-tert-butyl 4-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate
• Synonyms: 7-tert-Butyl 4-ethyl 7H-pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate

Database IDs

• MDL Number: MFCD21333204
• PubChem SID: 162031204
• PubChem CID: 66545093

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0524216
• LogD (pH = 7.4): 2.0551202
• Log P: 2.0551546
• Molar Refractivity: 74.8628 cm^3
• Polarizability: 29.369236 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%