ethyl 4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

• ChemBase ID: 292838
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: CCOC(=O)c1cc2c(Br)cncc2[nH]1
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cncc2Br
• InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)8-3-6-7(11)4-12-5-9(6)13-8/h3-5,13H,2H2,1H3
• InChIKey: LUSCCKWUEAJJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
• Synonyms: Ethyl 4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

Database IDs

• CAS Number: 1086392-42-8
• PubChem SID: 180678369
• PubChem CID: 70700967

CALCULATED PROPERTIES

• Acid pKa: 8.895308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8998209
• LogD (pH = 7.4): 1.8913633
• Log P: 1.9033741
• Molar Refractivity: 59.2618 cm^3
• Polarizability: 23.724787 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%