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

• ChemBase ID: 291773
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: Brc1cc2c(cn1)c(C=O)c[nH]2
• Canonical SMILES: O=Cc1c[nH]c2c1cnc(c2)Br
• InChI: InChI=1S/C8H5BrN2O/c9-8-1-7-6(3-11-8)5(4-12)2-10-7/h1-4,10H
• InChIKey: VOZAJYPAYFEWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000341-75-2
• MDL Number: MFCD09749988
• PubChem SID: 180677304
• PubChem CID: 24729432

CALCULATED PROPERTIES

• Acid pKa: 11.628711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.527408
• LogD (pH = 7.4): 1.5409123
• Log P: 1.5411124
• Molar Refractivity: 50.0366 cm^3
• Polarizability: 19.380157 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%