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

• ChemBase ID: 52837
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1(ncc2c(c1)cc([nH]2)C(=O)O)Br
• Canonical SMILES: Brc1ncc2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C8H5BrN2O2/c9-7-2-4-1-5(8(12)13)11-6(4)3-10-7/h1-3,11H,(H,12,13)
• InChIKey: NNWNNQTUZYVQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
• Synonyms: 5-Bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 800401-71-2
• MDL Number: MFCD12024580
• PubChem SID: 162057600
• PubChem CID: 46835722

CALCULATED PROPERTIES

• Acid pKa: 3.605381
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4869694
• LogD (pH = 7.4): -1.9358685
• Log P: 1.4061941
• Molar Refractivity: 50.5863 cm^3
• Polarizability: 19.909832 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%; 99%