1-tert-butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

• ChemBase ID: 51657
• Molecular Formular: C15H16N2O5
• Molecular Mass: 304.29794
• Monoisotopic Mass: 304.10592162
• SMILES: c1cnc2c(c1C=O)c(cn2C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(c2c1c(C=O)ccn2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H16N2O5/c1-15(2,3)22-14(20)17-7-10(13(19)21-4)11-9(8-18)5-6-16-12(11)17/h5-8H,1-4H3
• InChIKey: GVFBOMUFVCYKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl 4-formylpyrrolo[2,3-b]pyridine-1,3-dicarboxylate
• Synonyms: 1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate; 1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]-pyridine-1,3-dicarboxylate; 1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

Database IDs

• CAS Number: 1228666-48-5
• MDL Number: MFCD16628245
• PubChem SID: 162056420
• PubChem CID: 49761613

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9308363
• LogD (pH = 7.4): 1.9308367
• Log P: 1.9308367
• Molar Refractivity: 78.249 cm^3
• Polarizability: 30.316236 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C15H16N2O5

DETAILS

Sigma Aldrich - ADE001042

Other Notes
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