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

• ChemBase ID: 289193
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: COc1c(Br)c2[nH]ccc2cn1
• Canonical SMILES: COc1ncc2c(c1Br)[nH]cc2
• InChI: InChI=1S/C8H7BrN2O/c1-12-8-6(9)7-5(4-11-8)2-3-10-7/h2-4,10H,1H3
• InChIKey: ZXZUHJRQHVJHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-6-methoxy-1H-pyrrolo[3,2-c]pyridine
• IUPAC Traditional name: 7-bromo-6-methoxy-1H-pyrrolo[3,2-c]pyridine
• Synonyms: 7-Bromo-6-methoxy-1H-pyrrolo[3,2-c]pyridine

Database IDs

• CAS Number: 1190314-42-1
• PubChem SID: 180674724
• PubChem CID: 53399660

CALCULATED PROPERTIES

• Acid pKa: 13.415809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0210383
• LogD (pH = 7.4): 2.0593612
• Log P: 2.0598743
• Molar Refractivity: 49.3871 cm^3
• Polarizability: 19.946602 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%