6-bromo-1H-pyrrolo[3,2-b]pyridine

• ChemBase ID: 23835
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1(cnc2c(c1)[nH]cc2)Br
• Canonical SMILES: Brc1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C7H5BrN2/c8-5-3-7-6(10-4-5)1-2-9-7/h1-4,9H
• InChIKey: OJFFFCVPCVATIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944937-53-5
• MDL Number: MFCD09266227
• PubChem SID: 160987142
• PubChem CID: 24229256

CALCULATED PROPERTIES

• Acid pKa: 14.134669
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.007311
• LogD (pH = 7.4): 2.0089178
• Log P: 2.0089383
• Molar Refractivity: 42.2384 cm^3
• Polarizability: 17.378878 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H5BrN2

DETAILS

Sigma Aldrich - ADE000947

Other Notes
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