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

• ChemBase ID: 69042
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c12c(c(ccn1)Br)cc([nH]2)C
• Canonical SMILES: Cc1cc2c([nH]1)nccc2Br
• InChI: InChI=1S/C8H7BrN2/c1-5-4-6-7(9)2-3-10-8(6)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: UYYAREKUCOWVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1014613-64-9
• MDL Number: MFCD15529172
• PubChem SID: 162034771
• PubChem CID: 52987786

CALCULATED PROPERTIES

• Acid pKa: 15.10033
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1881278
• LogD (pH = 7.4): 2.1900864
• Log P: 2.1901114
• Molar Refractivity: 47.7127 cm^3
• Polarizability: 18.497683 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+%