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

• ChemBase ID: 87320
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: n1cc2c(cc1)c(c[nH]2)Br
• Canonical SMILES: Brc1c[nH]c2c1ccnc2
• InChI: InChI=1S/C7H5BrN2/c8-6-3-10-7-4-9-2-1-5(6)7/h1-4,10H
• InChIKey: DAGAQTLMZAEUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 3-bromo-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 3-Bromo-1H-pyrrolo[2,3-c]pyridine; 3-Bromo-6-azaindole; 3-Bromo-1H-pyrrolo[2,3-c]pyridine

Database IDs

• CAS Number: 67058-76-8
• MDL Number: MFCD06738910
• PubChem SID: 162074428
• PubChem CID: 12410856

CALCULATED PROPERTIES

• Acid pKa: 13.215259
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6066244
• LogD (pH = 7.4): 1.6228752
• Log P: 1.623088
• Molar Refractivity: 42.6104 cm^3
• Polarizability: 17.37802 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%