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

• ChemBase ID: 289195
• Molecular Formular: C8H4BrN3
• Molecular Mass: 222.04146
• Monoisotopic Mass: 220.95885914
• SMILES: Brc1cc2c(nc1)c(c[nH]2)C#N
• Canonical SMILES: N#Cc1c[nH]c2c1ncc(c2)Br
• InChI: InChI=1S/C8H4BrN3/c9-6-1-7-8(12-4-6)5(2-10)3-11-7/h1,3-4,11H
• InChIKey: JEYQHZPJMRWDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260386-78-4
• MDL Number: MFCD18380893
• PubChem SID: 180674726
• PubChem CID: 56923681

CALCULATED PROPERTIES

• Acid pKa: 11.8616705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8650141
• LogD (pH = 7.4): 1.8650198
• Log P: 1.8650346
• Molar Refractivity: 47.96 cm^3
• Polarizability: 19.250237 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%