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

• ChemBase ID: 54914
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c1nc2c(c(n1)Cl)cc([nH]2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ncnc2Cl
• InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-3-5-7(10)11-4-12-8(5)13-6/h3-4H,2H2,1H3,(H,11,12,13)
• InChIKey: BMVGJDTURCUCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 187725-00-4
• MDL Number: MFCD09839778
• PubChem SID: 162059677
• PubChem CID: 21262606

CALCULATED PROPERTIES

• Acid pKa: 8.446669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6025621
• LogD (pH = 7.4): 1.5830262
• Log P: 1.6204674
• Molar Refractivity: 56.2789 cm^3
• Polarizability: 21.37405 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%