ethyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 65067
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: c1c(nc2[nH]c(cc2c1)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)nc(cc2)Br
• InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)7-5-6-3-4-8(11)13-9(6)12-7/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: SIACTKRUXDDOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Ethyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 577711-94-5
• MDL Number: MFCD11518923
• PubChem SID: 162030806
• PubChem CID: 46839969

CALCULATED PROPERTIES

• Acid pKa: 10.564743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4763446
• LogD (pH = 7.4): 2.4760973
• Log P: 2.4763582
• Molar Refractivity: 60.0566 cm^3
• Polarizability: 23.153257 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%