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

• ChemBase ID: 65445
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12c(C(=O)OCC)ncnc1[nH]cc2
• Canonical SMILES: CCOC(=O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C9H9N3O2/c1-2-14-9(13)7-6-3-4-10-8(6)12-5-11-7/h3-5H,2H2,1H3,(H,10,11,12)
• InChIKey: WNWIDMDDPSFGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915142-91-5
• MDL Number: MFCD13195432
• PubChem SID: 162031184
• PubChem CID: 66545092

CALCULATED PROPERTIES

• Acid pKa: 13.181709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8652308
• LogD (pH = 7.4): 1.0589477
• Log P: 1.0620948
• Molar Refractivity: 50.1633 cm^3
• Polarizability: 19.384216 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 (dec) °C; 213-215°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%