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

• ChemBase ID: 29740
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1(cnc2c(c1)c(c[nH]2)C(=O)O)Br
• Canonical SMILES: OC(=O)c1c[nH]c2c1cc(Br)cn2
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-5-6(8(12)13)3-11-7(5)10-2-4/h1-3H,(H,10,11)(H,12,13)
• InChIKey: AFVRLQXVTZZPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849068-61-7
• MDL Number: MFCD09965908
• PubChem SID: 160993047
• PubChem CID: 26076448

CALCULATED PROPERTIES

• Acid pKa: 3.5345352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3371859
• LogD (pH = 7.4): -1.725182
• Log P: 1.495729
• Molar Refractivity: 49.8192 cm^3
• Polarizability: 19.260286 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: 95+%
• Empirical Formula (Hill Notation): C8H5BrN2O2

DETAILS

Sigma Aldrich - ADE001006

Other Notes
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