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

• ChemBase ID: 71418
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c12c(n(cc2)C)ncnc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncnc2c1ccn2C
• InChI: InChI=1S/C10H11N3O2/c1-3-15-10(14)8-7-4-5-13(2)9(7)12-6-11-8/h4-6H,3H2,1-2H3
• InChIKey: DCXBCKYEFKOSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22383951
• PubChem SID: 162037008
• PubChem CID: 71299230

CALCULATED PROPERTIES

• Polarizability: 21.140612 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1056511
• LogD (pH = 7.4): 1.2829533
• Log P: 1.2857708
• Molar Refractivity: 55.06 cm^3

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%