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

• ChemBase ID: 54589
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1(cnc2c(c1)cc([nH]2)C(=O)O)Br
• Canonical SMILES: Brc1cnc2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C8H5BrN2O2/c9-5-1-4-2-6(8(12)13)11-7(4)10-3-5/h1-3H,(H,10,11)(H,12,13)
• InChIKey: WVRNTDOWZRUIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1222175-20-3
• MDL Number: MFCD17214372
• PubChem SID: 162059352
• PubChem CID: 50990519

CALCULATED PROPERTIES

• Acid pKa: 3.6205592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3128851
• LogD (pH = 7.4): -1.7696193
• Log P: 1.5681341
• Molar Refractivity: 49.6967 cm^3
• Polarizability: 19.261059 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

• Empirical Formula (Hill Notation): C8H5BrN2O2

DETAILS

Sigma Aldrich - ADE001120

Other Notes
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