3-bromo-4-methoxy-1H-pyrrolo[3,2-c]pyridine

• ChemBase ID: 289194
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: COc1nccc2c1c(Br)c[nH]2
• Canonical SMILES: COc1nccc2c1c(Br)c[nH]2
• InChI: InChI=1S/C8H7BrN2O/c1-12-8-7-5(9)4-11-6(7)2-3-10-8/h2-4,11H,1H3
• InChIKey: ALOHKXVQDVMENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000341-22-9
• PubChem SID: 180674725
• PubChem CID: 24729413

CALCULATED PROPERTIES

• Acid pKa: 11.699665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7408096
• LogD (pH = 7.4): 2.0537453
• Log P: 2.0598743
• Molar Refractivity: 49.3871 cm^3
• Polarizability: 19.939636 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%