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

• ChemBase ID: 52836
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: c1(ncc2c(c1)cc([nH]2)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cnc(c2)Br
• InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)7-3-6-4-9(11)12-5-8(6)13-7/h3-5,13H,2H2,1H3
• InChIKey: INZFCWYCQKQUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 800401-70-1
• MDL Number: MFCD12031217
• PubChem SID: 162057599
• PubChem CID: 50998338

CALCULATED PROPERTIES

• Acid pKa: 9.395198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.10881
• LogD (pH = 7.4): 2.1050642
• Log P: 2.108896
• Molar Refractivity: 60.104 cm^3
• Polarizability: 23.77058 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: 98%; 99%