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

• ChemBase ID: 54488
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c1(cnc2c(c1)cc([nH]2)C)Br
• Canonical SMILES: Brc1cnc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C8H7BrN2/c1-5-2-6-3-7(9)4-10-8(6)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: IWLFWGLFINYFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-2-methyl-7-azaindole; 5-Bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1111638-02-8
• MDL Number: MFCD15529124
• PubChem SID: 162059251
• PubChem CID: 45489691

CALCULATED PROPERTIES

• Acid pKa: 15.629686
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.189543
• LogD (pH = 7.4): 2.1901042
• Log P: 2.1901114
• Molar Refractivity: 47.7127 cm^3
• Polarizability: 18.497635 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): C8H7BrN2

DETAILS

Sigma Aldrich - ADE001092

Other Notes
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