ethyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 289622
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: O=C(c1cc2cc(Br)cnc2[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ncc(c2)Br
• InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)8-4-6-3-7(11)5-12-9(6)13-8/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: BDFZWTJIAHZKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Ethyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 1222175-21-4
• PubChem SID: 180675153
• PubChem CID: 46941896

CALCULATED PROPERTIES

• Acid pKa: 10.469855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.270312
• LogD (pH = 7.4): 2.2705033
• Log P: 2.270836
• Molar Refractivity: 59.2144 cm^3
• Polarizability: 23.104582 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%