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

• ChemBase ID: 289261
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: O=Cc1c[nH]c2cc(Br)cnc12
• Canonical SMILES: O=Cc1c[nH]c2c1ncc(c2)Br
• InChI: InChI=1S/C8H5BrN2O/c9-6-1-7-8(11-3-6)5(4-12)2-10-7/h1-4,10H
• InChIKey: XPKQGXGRZGRNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1190312-27-6
• MDL Number: MFCD12963037
• PubChem SID: 180674792
• PubChem CID: 46856437

CALCULATED PROPERTIES

• Acid pKa: 11.587374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7212728
• LogD (pH = 7.4): 1.7214115
• Log P: 1.7214407
• Molar Refractivity: 48.8224 cm^3
• Polarizability: 19.337803 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%